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/S6-01e9800e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/S6-01e9800e/inputs/seq.fa: 1 curr_seq: _UCAAGUCACAGGUUCCAGGUAAUACCUAAGGGUAUGCUCUCGCCUAUUAUAUGGAGCACGAUAGGCACUGACACGACACU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UCAAGUCACAGGUUCCAGGUAAUACCUAAGGGUAUGCUCUCGCCUAUUAUAUGGAGCACGAUAGGCACUGACACGACACU 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 80 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: 405 n_atoms_counter: 405 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 80.000000 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/S6-01e9800e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/S6-01e9800e/inputs/seq.fa: 1 curr_seq: _UCAAGUCACAGGUUCCAGGUAAUACCUAAGGGUAUGCUCUCGCCUAUUAUAUGGAGCACGAUAGGCACUGACACGACACU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UCAAGUCACAGGUUCCAGGUAAUACCUAAGGGUAUGCUCUCGCCUAUUAUAUGGAGCACGAUAGGCACUGACACGACACU 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 80 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: 405 n_atoms_counter: 405 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 80.000000 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/S6-01e9800e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/S6-01e9800e/inputs/seq.fa: 1 curr_seq: _UCAAGUCACAGGUUCCAGGUAAUACCUAAGGGUAUGCUCUCGCCUAUUAUAUGGAGCACGAUAGGCACUGACACGACACU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UCAAGUCACAGGUUCCAGGUAAUACCUAAGGGUAUGCUCUCGCCUAUUAUAUGGAGCACGAUAGGCACUGACACGACACU 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 80 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: 405 n_atoms_counter: 405 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 80.000000 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/S6-01e9800e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/S6-01e9800e/inputs/seq.fa: 1 curr_seq: _UCAAGUCACAGGUUCCAGGUAAUACCUAAGGGUAUGCUCUCGCCUAUUAUAUGGAGCACGAUAGGCACUGACACGACACU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UCAAGUCACAGGUUCCAGGUAAUACCUAAGGGUAUGCUCUCGCCUAUUAUAUGGAGCACGAUAGGCACUGACACGACACU 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 80 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: 405 n_atoms_counter: 405 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 80.000000 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/S6-01e9800e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/S6-01e9800e/inputs/seq.fa: 1 curr_seq: _UCAAGUCACAGGUUCCAGGUAAUACCUAAGGGUAUGCUCUCGCCUAUUAUAUGGAGCACGAUAGGCACUGACACGACACU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UCAAGUCACAGGUUCCAGGUAAUACCUAAGGGUAUGCUCUCGCCUAUUAUAUGGAGCACGAUAGGCACUGACACGACACU 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 80 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: 405 n_atoms_counter: 405 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 80.000000 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/S6-01e9800e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/S6-01e9800e/inputs/seq.fa: 1 curr_seq: _UCAAGUCACAGGUUCCAGGUAAUACCUAAGGGUAUGCUCUCGCCUAUUAUAUGGAGCACGAUAGGCACUGACACGACACU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UCAAGUCACAGGUUCCAGGUAAUACCUAAGGGUAUGCUCUCGCCUAUUAUAUGGAGCACGAUAGGCACUGACACGACACU 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 80 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: 405 n_atoms_counter: 405 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 80.000000 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/S6-01e9800e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/S6-01e9800e/inputs/seq.fa: 1 curr_seq: _UCAAGUCACAGGUUCCAGGUAAUACCUAAGGGUAUGCUCUCGCCUAUUAUAUGGAGCACGAUAGGCACUGACACGACACU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UCAAGUCACAGGUUCCAGGUAAUACCUAAGGGUAUGCUCUCGCCUAUUAUAUGGAGCACGAUAGGCACUGACACGACACU 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 80 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: 405 n_atoms_counter: 405 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 80.000000 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/S6-01e9800e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/S6-01e9800e/inputs/seq.fa: 1 curr_seq: _UCAAGUCACAGGUUCCAGGUAAUACCUAAGGGUAUGCUCUCGCCUAUUAUAUGGAGCACGAUAGGCACUGACACGACACU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UCAAGUCACAGGUUCCAGGUAAUACCUAAGGGUAUGCUCUCGCCUAUUAUAUGGAGCACGAUAGGCACUGACACGACACU 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 80 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: 405 n_atoms_counter: 405 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 80.000000 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/S6-01e9800e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/S6-01e9800e/inputs/seq.fa: 1 curr_seq: _UCAAGUCACAGGUUCCAGGUAAUACCUAAGGGUAUGCUCUCGCCUAUUAUAUGGAGCACGAUAGGCACUGACACGACACU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UCAAGUCACAGGUUCCAGGUAAUACCUAAGGGUAUGCUCUCGCCUAUUAUAUGGAGCACGAUAGGCACUGACACGACACU 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 80 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: 405 n_atoms_counter: 405 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 80.000000 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/S6-01e9800e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/S6-01e9800e/inputs/seq.fa: 1 curr_seq: _UCAAGUCACAGGUUCCAGGUAAUACCUAAGGGUAUGCUCUCGCCUAUUAUAUGGAGCACGAUAGGCACUGACACGACACU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UCAAGUCACAGGUUCCAGGUAAUACCUAAGGGUAUGCUCUCGCCUAUUAUAUGGAGCACGAUAGGCACUGACACGACACU 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 80 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: 405 n_atoms_counter: 405 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 80.000000 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: -313.579605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.579605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.579605 (E_RNA) where: Base-Base interactions energy: -1.933 where: short stacking energy: -1.933 Base-Backbone interact. energy: -0.000 local terms energy: -311.646116 where: bonds (distance) C4'-P energy: -77.726 bonds (distance) P-C4' energy: -72.467 flat angles C4'-P-C4' energy: -58.738 flat angles P-C4'-P energy: -67.190 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: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -313.579605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.579605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.579605 (E_RNA) where: Base-Base interactions energy: -1.933 where: short stacking energy: -1.933 Base-Backbone interact. energy: -0.000 local terms energy: -311.646116 where: bonds (distance) C4'-P energy: -77.726 bonds (distance) P-C4' energy: -72.467 flat angles C4'-P-C4' energy: -58.738 flat angles P-C4'-P energy: -67.190 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: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -313.579605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.579605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.579605 (E_RNA) where: Base-Base interactions energy: -1.933 where: short stacking energy: -1.933 Base-Backbone interact. energy: -0.000 local terms energy: -311.646116 where: bonds (distance) C4'-P energy: -77.726 bonds (distance) P-C4' energy: -72.467 flat angles C4'-P-C4' energy: -58.738 flat angles P-C4'-P energy: -67.190 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: 1 Temperature: 1.050000 Total energy: -313.579605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.579605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.579605 (E_RNA) where: Base-Base interactions energy: -1.933 where: short stacking energy: -1.933 Base-Backbone interact. energy: -0.000 local terms energy: -311.646116 where: bonds (distance) C4'-P energy: -77.726 bonds (distance) P-C4' energy: -72.467 flat angles C4'-P-C4' energy: -58.738 flat angles P-C4'-P energy: -67.190 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: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -313.579605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.579605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.579605 (E_RNA) where: Base-Base interactions energy: -1.933 where: short stacking energy: -1.933 Base-Backbone interact. energy: -0.000 local terms energy: -311.646116 where: bonds (distance) C4'-P energy: -77.726 bonds (distance) P-C4' energy: -72.467 flat angles C4'-P-C4' energy: -58.738 flat angles P-C4'-P energy: -67.190 tors. eta vs tors. theta energy: -35.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -313.579605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.579605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.579605 (E_RNA) where: Base-Base interactions energy: -1.933 where: short stacking energy: -1.933 Base-Backbone interact. energy: -0.000 local terms energy: -311.646116 where: bonds (distance) C4'-P energy: -77.726 bonds (distance) P-C4' energy: -72.467 flat angles C4'-P-C4' energy: -58.738 flat angles P-C4'-P energy: -67.190 tors. eta vs tors. theta energy: -35.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -313.579605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.579605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.579605 (E_RNA) where: Base-Base interactions energy: -1.933 where: short stacking energy: -1.933 Base-Backbone interact. energy: -0.000 local terms energy: -311.646116 where: bonds (distance) C4'-P energy: -77.726 bonds (distance) P-C4' energy: -72.467 flat angles C4'-P-C4' energy: -58.738 flat angles P-C4'-P energy: -67.190 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: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -313.579605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.579605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.579605 (E_RNA) where: Base-Base interactions energy: -1.933 where: short stacking energy: -1.933 Base-Backbone interact. energy: -0.000 local terms energy: -311.646116 where: bonds (distance) C4'-P energy: -77.726 bonds (distance) P-C4' energy: -72.467 flat angles C4'-P-C4' energy: -58.738 flat angles P-C4'-P energy: -67.190 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: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -313.579605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.579605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.579605 (E_RNA) where: Base-Base interactions energy: -1.933 where: short stacking energy: -1.933 Base-Backbone interact. energy: -0.000 local terms energy: -311.646116 where: bonds (distance) C4'-P energy: -77.726 bonds (distance) P-C4' energy: -72.467 flat angles C4'-P-C4' energy: -58.738 flat angles P-C4'-P energy: -67.190 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: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -313.579605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.579605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.579605 (E_RNA) where: Base-Base interactions energy: -1.933 where: short stacking energy: -1.933 Base-Backbone interact. energy: -0.000 local terms energy: -311.646116 where: bonds (distance) C4'-P energy: -77.726 bonds (distance) P-C4' energy: -72.467 flat angles C4'-P-C4' energy: -58.738 flat angles P-C4'-P energy: -67.190 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: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -412.159258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.159258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.159258 (E_RNA) where: Base-Base interactions energy: -184.220 where: short stacking energy: -181.182 Base-Backbone interact. energy: 0.483 local terms energy: -228.422502 where: bonds (distance) C4'-P energy: -42.813 bonds (distance) P-C4' energy: -52.220 flat angles C4'-P-C4' energy: -52.193 flat angles P-C4'-P energy: -36.240 tors. eta vs tors. theta energy: -44.956 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: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -414.460470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.460470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.460470 (E_RNA) where: Base-Base interactions energy: -184.665 where: short stacking energy: -182.669 Base-Backbone interact. energy: -0.330 local terms energy: -229.465393 where: bonds (distance) C4'-P energy: -45.740 bonds (distance) P-C4' energy: -60.363 flat angles C4'-P-C4' energy: -46.080 flat angles P-C4'-P energy: -37.243 tors. eta vs tors. theta energy: -40.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -386.527298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.527298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.527298 (E_RNA) where: Base-Base interactions energy: -155.551 where: short stacking energy: -155.551 Base-Backbone interact. energy: 0.876 local terms energy: -231.852538 where: bonds (distance) C4'-P energy: -52.308 bonds (distance) P-C4' energy: -54.101 flat angles C4'-P-C4' energy: -54.431 flat angles P-C4'-P energy: -43.354 tors. eta vs tors. theta energy: -27.659 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: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -355.092106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.092106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.092106 (E_RNA) where: Base-Base interactions energy: -137.925 where: short stacking energy: -135.426 Base-Backbone interact. energy: -0.019 local terms energy: -217.147579 where: bonds (distance) C4'-P energy: -46.056 bonds (distance) P-C4' energy: -48.269 flat angles C4'-P-C4' energy: -45.300 flat angles P-C4'-P energy: -41.432 tors. eta vs tors. theta energy: -36.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -329.898797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.898797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.898797 (E_RNA) where: Base-Base interactions energy: -130.061 where: short stacking energy: -126.888 Base-Backbone interact. energy: -0.039 local terms energy: -199.799105 where: bonds (distance) C4'-P energy: -53.187 bonds (distance) P-C4' energy: -45.682 flat angles C4'-P-C4' energy: -44.545 flat angles P-C4'-P energy: -30.578 tors. eta vs tors. theta energy: -25.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -313.512846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.512846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.512846 (E_RNA) where: Base-Base interactions energy: -2.806 where: short stacking energy: -2.806 Base-Backbone interact. energy: -0.000 local terms energy: -310.706417 where: bonds (distance) C4'-P energy: -77.494 bonds (distance) P-C4' energy: -72.453 flat angles C4'-P-C4' energy: -57.856 flat angles P-C4'-P energy: -67.078 tors. eta vs tors. theta energy: -35.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -316.193505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.193505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.193505 (E_RNA) where: Base-Base interactions energy: -9.478 where: short stacking energy: -9.478 Base-Backbone interact. energy: -0.000 local terms energy: -306.715755 where: bonds (distance) C4'-P energy: -76.025 bonds (distance) P-C4' energy: -70.459 flat angles C4'-P-C4' energy: -58.769 flat angles P-C4'-P energy: -66.150 tors. eta vs tors. theta energy: -35.313 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: 2 Temperature: 1.250000 Total energy: -316.116326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.116326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.116326 (E_RNA) where: Base-Base interactions energy: -31.416 where: short stacking energy: -31.416 Base-Backbone interact. energy: -0.000 local terms energy: -284.699752 where: bonds (distance) C4'-P energy: -66.773 bonds (distance) P-C4' energy: -61.859 flat angles C4'-P-C4' energy: -57.940 flat angles P-C4'-P energy: -63.287 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: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -313.956326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.956326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.956326 (E_RNA) where: Base-Base interactions energy: -9.090 where: short stacking energy: -9.090 Base-Backbone interact. energy: -0.000 local terms energy: -304.865917 where: bonds (distance) C4'-P energy: -75.900 bonds (distance) P-C4' energy: -69.124 flat angles C4'-P-C4' energy: -58.525 flat angles P-C4'-P energy: -66.150 tors. eta vs tors. theta energy: -35.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -316.977374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.977374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.977374 (E_RNA) where: Base-Base interactions energy: -31.791 where: short stacking energy: -31.791 Base-Backbone interact. energy: -0.000 local terms energy: -285.186354 where: bonds (distance) C4'-P energy: -66.282 bonds (distance) P-C4' energy: -61.163 flat angles C4'-P-C4' energy: -58.242 flat angles P-C4'-P energy: -63.606 tors. eta vs tors. theta energy: -35.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -476.156932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.156932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.156932 (E_RNA) where: Base-Base interactions energy: -228.238 where: short stacking energy: -161.509 Base-Backbone interact. energy: -1.480 local terms energy: -246.438911 where: bonds (distance) C4'-P energy: -57.897 bonds (distance) P-C4' energy: -54.462 flat angles C4'-P-C4' energy: -53.046 flat angles P-C4'-P energy: -44.896 tors. eta vs tors. theta energy: -36.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -457.101862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.101862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.101862 (E_RNA) where: Base-Base interactions energy: -236.203 where: short stacking energy: -152.680 Base-Backbone interact. energy: 0.037 local terms energy: -220.936136 where: bonds (distance) C4'-P energy: -52.628 bonds (distance) P-C4' energy: -49.996 flat angles C4'-P-C4' energy: -52.470 flat angles P-C4'-P energy: -35.506 tors. eta vs tors. theta energy: -30.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -406.382287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.382287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.382287 (E_RNA) where: Base-Base interactions energy: -197.181 where: short stacking energy: -142.381 Base-Backbone interact. energy: -0.769 local terms energy: -208.432728 where: bonds (distance) C4'-P energy: -49.403 bonds (distance) P-C4' energy: -53.735 flat angles C4'-P-C4' energy: -50.837 flat angles P-C4'-P energy: -26.885 tors. eta vs tors. theta energy: -27.572 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: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -381.018736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.018736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.018736 (E_RNA) where: Base-Base interactions energy: -181.864 where: short stacking energy: -125.023 Base-Backbone interact. energy: -0.307 local terms energy: -198.847984 where: bonds (distance) C4'-P energy: -46.245 bonds (distance) P-C4' energy: -49.796 flat angles C4'-P-C4' energy: -49.122 flat angles P-C4'-P energy: -35.560 tors. eta vs tors. theta energy: -18.125 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: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -306.519800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.519800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.519800 (E_RNA) where: Base-Base interactions energy: -122.193 where: short stacking energy: -117.490 Base-Backbone interact. energy: -0.427 local terms energy: -183.899732 where: bonds (distance) C4'-P energy: -53.317 bonds (distance) P-C4' energy: -46.547 flat angles C4'-P-C4' energy: -40.336 flat angles P-C4'-P energy: -24.427 tors. eta vs tors. theta energy: -19.273 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: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -374.250106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.250106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.250106 (E_RNA) where: Base-Base interactions energy: -195.004 where: short stacking energy: -125.233 Base-Backbone interact. energy: 2.630 local terms energy: -181.875962 where: bonds (distance) C4'-P energy: -43.254 bonds (distance) P-C4' energy: -43.865 flat angles C4'-P-C4' energy: -45.246 flat angles P-C4'-P energy: -28.761 tors. eta vs tors. theta energy: -20.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -297.106051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.106051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.106051 (E_RNA) where: Base-Base interactions energy: -120.693 where: short stacking energy: -109.042 Base-Backbone interact. energy: 1.731 local terms energy: -178.143494 where: bonds (distance) C4'-P energy: -36.706 bonds (distance) P-C4' energy: -52.882 flat angles C4'-P-C4' energy: -51.366 flat angles P-C4'-P energy: -19.844 tors. eta vs tors. theta energy: -17.345 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: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -260.205465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.205465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.205465 (E_RNA) where: Base-Base interactions energy: -91.846 where: short stacking energy: -82.774 Base-Backbone interact. energy: -0.364 local terms energy: -167.995437 where: bonds (distance) C4'-P energy: -47.636 bonds (distance) P-C4' energy: -48.323 flat angles C4'-P-C4' energy: -47.001 flat angles P-C4'-P energy: -20.430 tors. eta vs tors. theta energy: -4.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -262.742600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.742600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.742600 (E_RNA) where: Base-Base interactions energy: -105.763 where: short stacking energy: -77.927 Base-Backbone interact. energy: -1.621 local terms energy: -155.357961 where: bonds (distance) C4'-P energy: -35.444 bonds (distance) P-C4' energy: -50.162 flat angles C4'-P-C4' energy: -43.002 flat angles P-C4'-P energy: -25.295 tors. eta vs tors. theta energy: -1.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -212.719093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.719093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.719093 (E_RNA) where: Base-Base interactions energy: -84.895 where: short stacking energy: -61.703 Base-Backbone interact. energy: 0.625 local terms energy: -128.448946 where: bonds (distance) C4'-P energy: -32.202 bonds (distance) P-C4' energy: -44.624 flat angles C4'-P-C4' energy: -33.482 flat angles P-C4'-P energy: -29.513 tors. eta vs tors. theta energy: 11.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -482.585420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.585420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.585420 (E_RNA) where: Base-Base interactions energy: -251.828 where: short stacking energy: -177.491 Base-Backbone interact. energy: -0.527 local terms energy: -230.231029 where: bonds (distance) C4'-P energy: -49.439 bonds (distance) P-C4' energy: -52.242 flat angles C4'-P-C4' energy: -56.003 flat angles P-C4'-P energy: -34.014 tors. eta vs tors. theta energy: -38.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -449.042102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.042102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.042102 (E_RNA) where: Base-Base interactions energy: -226.251 where: short stacking energy: -170.021 Base-Backbone interact. energy: -2.490 local terms energy: -220.300546 where: bonds (distance) C4'-P energy: -56.135 bonds (distance) P-C4' energy: -58.667 flat angles C4'-P-C4' energy: -43.771 flat angles P-C4'-P energy: -30.994 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: 3, replica: 3 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -538.696682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.696682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.696682 (E_RNA) where: Base-Base interactions energy: -317.597 where: short stacking energy: -175.406 Base-Backbone interact. energy: -0.900 local terms energy: -220.199654 where: bonds (distance) C4'-P energy: -48.863 bonds (distance) P-C4' energy: -51.941 flat angles C4'-P-C4' energy: -42.352 flat angles P-C4'-P energy: -36.825 tors. eta vs tors. theta energy: -40.219 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: 5 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -424.998738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.998738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.998738 (E_RNA) where: Base-Base interactions energy: -208.942 where: short stacking energy: -132.275 Base-Backbone interact. energy: -0.090 local terms energy: -215.966537 where: bonds (distance) C4'-P energy: -54.836 bonds (distance) P-C4' energy: -46.532 flat angles C4'-P-C4' energy: -49.259 flat angles P-C4'-P energy: -39.650 tors. eta vs tors. theta energy: -25.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -427.088519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.088519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.088519 (E_RNA) where: Base-Base interactions energy: -225.255 where: short stacking energy: -125.016 Base-Backbone interact. energy: -1.808 local terms energy: -200.025318 where: bonds (distance) C4'-P energy: -44.407 bonds (distance) P-C4' energy: -58.572 flat angles C4'-P-C4' energy: -47.377 flat angles P-C4'-P energy: -34.105 tors. eta vs tors. theta energy: -15.564 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: 4 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -332.964136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.964136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.964136 (E_RNA) where: Base-Base interactions energy: -146.036 where: short stacking energy: -102.553 Base-Backbone interact. energy: -0.454 local terms energy: -186.474032 where: bonds (distance) C4'-P energy: -43.560 bonds (distance) P-C4' energy: -48.368 flat angles C4'-P-C4' energy: -39.509 flat angles P-C4'-P energy: -32.774 tors. eta vs tors. theta energy: -22.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -321.173638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.173638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.173638 (E_RNA) where: Base-Base interactions energy: -151.736 where: short stacking energy: -82.103 Base-Backbone interact. energy: -0.635 local terms energy: -168.803000 where: bonds (distance) C4'-P energy: -43.516 bonds (distance) P-C4' energy: -51.783 flat angles C4'-P-C4' energy: -43.491 flat angles P-C4'-P energy: -24.342 tors. eta vs tors. theta energy: -5.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -271.629351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.629351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.629351 (E_RNA) where: Base-Base interactions energy: -123.642 where: short stacking energy: -110.140 Base-Backbone interact. energy: 1.434 local terms energy: -149.422141 where: bonds (distance) C4'-P energy: -35.886 bonds (distance) P-C4' energy: -47.092 flat angles C4'-P-C4' energy: -31.041 flat angles P-C4'-P energy: -25.312 tors. eta vs tors. theta energy: -10.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -240.406011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.406011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.406011 (E_RNA) where: Base-Base interactions energy: -98.186 where: short stacking energy: -84.761 Base-Backbone interact. energy: -1.025 local terms energy: -141.195108 where: bonds (distance) C4'-P energy: -41.011 bonds (distance) P-C4' energy: -54.334 flat angles C4'-P-C4' energy: -41.037 flat angles P-C4'-P energy: -3.396 tors. eta vs tors. theta energy: -1.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -227.893403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.893403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.893403 (E_RNA) where: Base-Base interactions energy: -110.987 where: short stacking energy: -74.489 Base-Backbone interact. energy: -0.832 local terms energy: -116.074800 where: bonds (distance) C4'-P energy: -23.816 bonds (distance) P-C4' energy: -39.661 flat angles C4'-P-C4' energy: -39.885 flat angles P-C4'-P energy: -23.222 tors. eta vs tors. theta energy: 10.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -523.886284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.886284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.886284 (E_RNA) where: Base-Base interactions energy: -290.128 where: short stacking energy: -166.101 Base-Backbone interact. energy: 0.496 local terms energy: -234.254150 where: bonds (distance) C4'-P energy: -53.695 bonds (distance) P-C4' energy: -49.694 flat angles C4'-P-C4' energy: -55.474 flat angles P-C4'-P energy: -37.694 tors. eta vs tors. theta energy: -37.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -556.808805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.808805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.808805 (E_RNA) where: Base-Base interactions energy: -321.638 where: short stacking energy: -187.930 Base-Backbone interact. energy: 1.054 local terms energy: -236.224109 where: bonds (distance) C4'-P energy: -46.987 bonds (distance) P-C4' energy: -60.372 flat angles C4'-P-C4' energy: -49.364 flat angles P-C4'-P energy: -36.299 tors. eta vs tors. theta energy: -43.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -561.753107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.753107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.753107 (E_RNA) where: Base-Base interactions energy: -336.055 where: short stacking energy: -190.172 Base-Backbone interact. energy: -0.774 local terms energy: -224.924102 where: bonds (distance) C4'-P energy: -52.812 bonds (distance) P-C4' energy: -51.973 flat angles C4'-P-C4' energy: -46.808 flat angles P-C4'-P energy: -31.775 tors. eta vs tors. theta energy: -41.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -461.839485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.839485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.839485 (E_RNA) where: Base-Base interactions energy: -245.749 where: short stacking energy: -176.650 Base-Backbone interact. energy: -0.025 local terms energy: -216.065236 where: bonds (distance) C4'-P energy: -47.696 bonds (distance) P-C4' energy: -46.048 flat angles C4'-P-C4' energy: -59.126 flat angles P-C4'-P energy: -32.820 tors. eta vs tors. theta energy: -30.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -442.706479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.706479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.706479 (E_RNA) where: Base-Base interactions energy: -242.516 where: short stacking energy: -142.703 Base-Backbone interact. energy: 1.862 local terms energy: -202.052396 where: bonds (distance) C4'-P energy: -43.889 bonds (distance) P-C4' energy: -47.376 flat angles C4'-P-C4' energy: -55.021 flat angles P-C4'-P energy: -29.261 tors. eta vs tors. theta energy: -26.506 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: 6 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -334.733614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.733614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.733614 (E_RNA) where: Base-Base interactions energy: -166.516 where: short stacking energy: -125.032 Base-Backbone interact. energy: -0.284 local terms energy: -167.933989 where: bonds (distance) C4'-P energy: -41.498 bonds (distance) P-C4' energy: -39.874 flat angles C4'-P-C4' energy: -42.703 flat angles P-C4'-P energy: -27.341 tors. eta vs tors. theta energy: -16.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -276.872361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.872361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.872361 (E_RNA) where: Base-Base interactions energy: -109.700 where: short stacking energy: -59.180 Base-Backbone interact. energy: 1.305 local terms energy: -168.477420 where: bonds (distance) C4'-P energy: -43.558 bonds (distance) P-C4' energy: -50.144 flat angles C4'-P-C4' energy: -45.463 flat angles P-C4'-P energy: -29.234 tors. eta vs tors. theta energy: -0.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -258.179810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.179810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.179810 (E_RNA) where: Base-Base interactions energy: -98.498 where: short stacking energy: -76.104 Base-Backbone interact. energy: -0.404 local terms energy: -159.277825 where: bonds (distance) C4'-P energy: -41.251 bonds (distance) P-C4' energy: -47.814 flat angles C4'-P-C4' energy: -29.814 flat angles P-C4'-P energy: -25.855 tors. eta vs tors. theta energy: -14.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -233.952754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.952754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.952754 (E_RNA) where: Base-Base interactions energy: -80.249 where: short stacking energy: -66.777 Base-Backbone interact. energy: 1.172 local terms energy: -154.874955 where: bonds (distance) C4'-P energy: -43.942 bonds (distance) P-C4' energy: -47.340 flat angles C4'-P-C4' energy: -41.309 flat angles P-C4'-P energy: -22.841 tors. eta vs tors. theta energy: 0.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -223.034844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.034844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.034844 (E_RNA) where: Base-Base interactions energy: -88.678 where: short stacking energy: -60.171 Base-Backbone interact. energy: -0.072 local terms energy: -134.284646 where: bonds (distance) C4'-P energy: -49.160 bonds (distance) P-C4' energy: -44.207 flat angles C4'-P-C4' energy: -37.955 flat angles P-C4'-P energy: -10.172 tors. eta vs tors. theta energy: 7.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -529.819788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.819788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.819788 (E_RNA) where: Base-Base interactions energy: -307.457 where: short stacking energy: -199.410 Base-Backbone interact. energy: -2.202 local terms energy: -220.161110 where: bonds (distance) C4'-P energy: -44.868 bonds (distance) P-C4' energy: -46.707 flat angles C4'-P-C4' energy: -56.734 flat angles P-C4'-P energy: -35.886 tors. eta vs tors. theta energy: -35.966 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: 2 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -523.502605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.502605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.502605 (E_RNA) where: Base-Base interactions energy: -294.993 where: short stacking energy: -156.731 Base-Backbone interact. energy: -1.970 local terms energy: -226.540002 where: bonds (distance) C4'-P energy: -54.002 bonds (distance) P-C4' energy: -53.880 flat angles C4'-P-C4' energy: -48.950 flat angles P-C4'-P energy: -37.510 tors. eta vs tors. theta energy: -32.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -557.117008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.117008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.117008 (E_RNA) where: Base-Base interactions energy: -328.457 where: short stacking energy: -177.671 Base-Backbone interact. energy: -0.465 local terms energy: -228.195406 where: bonds (distance) C4'-P energy: -49.411 bonds (distance) P-C4' energy: -48.351 flat angles C4'-P-C4' energy: -53.777 flat angles P-C4'-P energy: -32.929 tors. eta vs tors. theta energy: -43.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -453.820039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.820039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.820039 (E_RNA) where: Base-Base interactions energy: -258.887 where: short stacking energy: -151.763 Base-Backbone interact. energy: -0.618 local terms energy: -194.315325 where: bonds (distance) C4'-P energy: -44.940 bonds (distance) P-C4' energy: -52.019 flat angles C4'-P-C4' energy: -39.662 flat angles P-C4'-P energy: -22.975 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: 5, replica: 7 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -413.142633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.142633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.142633 (E_RNA) where: Base-Base interactions energy: -214.300 where: short stacking energy: -136.569 Base-Backbone interact. energy: -1.607 local terms energy: -197.236229 where: bonds (distance) C4'-P energy: -54.899 bonds (distance) P-C4' energy: -52.614 flat angles C4'-P-C4' energy: -46.687 flat angles P-C4'-P energy: -21.783 tors. eta vs tors. theta energy: -21.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -384.389535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.389535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.389535 (E_RNA) where: Base-Base interactions energy: -207.494 where: short stacking energy: -120.149 Base-Backbone interact. energy: -1.492 local terms energy: -175.403654 where: bonds (distance) C4'-P energy: -35.363 bonds (distance) P-C4' energy: -41.853 flat angles C4'-P-C4' energy: -46.682 flat angles P-C4'-P energy: -33.998 tors. eta vs tors. theta energy: -17.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -277.349242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.349242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.349242 (E_RNA) where: Base-Base interactions energy: -121.993 where: short stacking energy: -87.494 Base-Backbone interact. energy: -0.414 local terms energy: -154.942755 where: bonds (distance) C4'-P energy: -50.263 bonds (distance) P-C4' energy: -42.880 flat angles C4'-P-C4' energy: -38.502 flat angles P-C4'-P energy: -24.315 tors. eta vs tors. theta energy: 1.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -260.882611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.882611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.882611 (E_RNA) where: Base-Base interactions energy: -100.077 where: short stacking energy: -97.060 Base-Backbone interact. energy: -0.998 local terms energy: -159.807511 where: bonds (distance) C4'-P energy: -37.401 bonds (distance) P-C4' energy: -53.868 flat angles C4'-P-C4' energy: -41.786 flat angles P-C4'-P energy: -20.350 tors. eta vs tors. theta energy: -6.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -231.436809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.436809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.436809 (E_RNA) where: Base-Base interactions energy: -81.247 where: short stacking energy: -56.970 Base-Backbone interact. energy: 1.029 local terms energy: -151.219238 where: bonds (distance) C4'-P energy: -47.419 bonds (distance) P-C4' energy: -46.559 flat angles C4'-P-C4' energy: -41.263 flat angles P-C4'-P energy: -17.291 tors. eta vs tors. theta energy: 1.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -215.509937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.509937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.509937 (E_RNA) where: Base-Base interactions energy: -85.476 where: short stacking energy: -79.570 Base-Backbone interact. energy: 0.351 local terms energy: -130.385118 where: bonds (distance) C4'-P energy: -37.696 bonds (distance) P-C4' energy: -26.557 flat angles C4'-P-C4' energy: -41.008 flat angles P-C4'-P energy: -18.966 tors. eta vs tors. theta energy: -6.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -622.043368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.043368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.043368 (E_RNA) where: Base-Base interactions energy: -382.545 where: short stacking energy: -216.308 Base-Backbone interact. energy: -0.904 local terms energy: -238.594837 where: bonds (distance) C4'-P energy: -52.958 bonds (distance) P-C4' energy: -48.927 flat angles C4'-P-C4' energy: -50.567 flat angles P-C4'-P energy: -29.782 tors. eta vs tors. theta energy: -56.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -606.824162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.824162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.824162 (E_RNA) where: Base-Base interactions energy: -380.142 where: short stacking energy: -200.600 Base-Backbone interact. energy: -1.395 local terms energy: -225.287318 where: bonds (distance) C4'-P energy: -49.560 bonds (distance) P-C4' energy: -54.608 flat angles C4'-P-C4' energy: -50.411 flat angles P-C4'-P energy: -26.848 tors. eta vs tors. theta energy: -43.860 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: 2 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -522.239430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.239430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.239430 (E_RNA) where: Base-Base interactions energy: -312.757 where: short stacking energy: -161.468 Base-Backbone interact. energy: 0.087 local terms energy: -209.568557 where: bonds (distance) C4'-P energy: -42.881 bonds (distance) P-C4' energy: -56.114 flat angles C4'-P-C4' energy: -49.874 flat angles P-C4'-P energy: -29.103 tors. eta vs tors. theta energy: -31.597 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: 5 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -446.119618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.119618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.119618 (E_RNA) where: Base-Base interactions energy: -239.074 where: short stacking energy: -150.948 Base-Backbone interact. energy: -1.358 local terms energy: -205.686760 where: bonds (distance) C4'-P energy: -56.293 bonds (distance) P-C4' energy: -40.925 flat angles C4'-P-C4' energy: -48.263 flat angles P-C4'-P energy: -25.643 tors. eta vs tors. theta energy: -34.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -426.126322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.126322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.126322 (E_RNA) where: Base-Base interactions energy: -214.541 where: short stacking energy: -117.932 Base-Backbone interact. energy: -0.674 local terms energy: -210.911102 where: bonds (distance) C4'-P energy: -49.169 bonds (distance) P-C4' energy: -56.420 flat angles C4'-P-C4' energy: -51.083 flat angles P-C4'-P energy: -38.737 tors. eta vs tors. theta energy: -15.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -370.401152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.401152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.401152 (E_RNA) where: Base-Base interactions energy: -200.512 where: short stacking energy: -111.722 Base-Backbone interact. energy: -1.255 local terms energy: -168.634396 where: bonds (distance) C4'-P energy: -33.639 bonds (distance) P-C4' energy: -57.362 flat angles C4'-P-C4' energy: -44.531 flat angles P-C4'-P energy: -21.816 tors. eta vs tors. theta energy: -11.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -274.732127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.732127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.732127 (E_RNA) where: Base-Base interactions energy: -125.666 where: short stacking energy: -101.817 Base-Backbone interact. energy: 0.557 local terms energy: -149.622995 where: bonds (distance) C4'-P energy: -36.590 bonds (distance) P-C4' energy: -50.188 flat angles C4'-P-C4' energy: -42.476 flat angles P-C4'-P energy: -16.890 tors. eta vs tors. theta energy: -3.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -262.525942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.525942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.525942 (E_RNA) where: Base-Base interactions energy: -112.464 where: short stacking energy: -68.778 Base-Backbone interact. energy: 1.996 local terms energy: -152.058003 where: bonds (distance) C4'-P energy: -40.697 bonds (distance) P-C4' energy: -52.663 flat angles C4'-P-C4' energy: -36.233 flat angles P-C4'-P energy: -23.410 tors. eta vs tors. theta energy: 0.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -240.369801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.369801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.369801 (E_RNA) where: Base-Base interactions energy: -92.064 where: short stacking energy: -79.783 Base-Backbone interact. energy: -0.782 local terms energy: -147.523538 where: bonds (distance) C4'-P energy: -39.889 bonds (distance) P-C4' energy: -42.384 flat angles C4'-P-C4' energy: -42.734 flat angles P-C4'-P energy: -23.482 tors. eta vs tors. theta energy: 0.965 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: 10, replica: 9 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -238.014412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.014412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.014412 (E_RNA) where: Base-Base interactions energy: -89.684 where: short stacking energy: -63.951 Base-Backbone interact. energy: 0.052 local terms energy: -148.382470 where: bonds (distance) C4'-P energy: -46.504 bonds (distance) P-C4' energy: -49.041 flat angles C4'-P-C4' energy: -25.519 flat angles P-C4'-P energy: -25.677 tors. eta vs tors. theta energy: -1.642 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: 3 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -627.441773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.441773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.441773 (E_RNA) where: Base-Base interactions energy: -383.424 where: short stacking energy: -212.076 Base-Backbone interact. energy: -1.716 local terms energy: -242.301868 where: bonds (distance) C4'-P energy: -40.048 bonds (distance) P-C4' energy: -60.069 flat angles C4'-P-C4' energy: -55.723 flat angles P-C4'-P energy: -36.384 tors. eta vs tors. theta energy: -50.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -616.188953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.188953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.188953 (E_RNA) where: Base-Base interactions energy: -383.105 where: short stacking energy: -223.881 Base-Backbone interact. energy: -0.441 local terms energy: -232.642597 where: bonds (distance) C4'-P energy: -52.741 bonds (distance) P-C4' energy: -46.147 flat angles C4'-P-C4' energy: -52.913 flat angles P-C4'-P energy: -27.731 tors. eta vs tors. theta energy: -53.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -524.711533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.711533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.711533 (E_RNA) where: Base-Base interactions energy: -314.307 where: short stacking energy: -169.017 Base-Backbone interact. energy: -0.586 local terms energy: -209.818839 where: bonds (distance) C4'-P energy: -50.225 bonds (distance) P-C4' energy: -48.784 flat angles C4'-P-C4' energy: -44.245 flat angles P-C4'-P energy: -35.582 tors. eta vs tors. theta energy: -30.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -435.845522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.845522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.845522 (E_RNA) where: Base-Base interactions energy: -228.242 where: short stacking energy: -140.897 Base-Backbone interact. energy: -0.664 local terms energy: -206.940184 where: bonds (distance) C4'-P energy: -52.901 bonds (distance) P-C4' energy: -52.556 flat angles C4'-P-C4' energy: -46.278 flat angles P-C4'-P energy: -33.829 tors. eta vs tors. theta energy: -21.376 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: 7 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -471.624125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.624125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.624125 (E_RNA) where: Base-Base interactions energy: -265.489 where: short stacking energy: -142.274 Base-Backbone interact. energy: -1.773 local terms energy: -204.362386 where: bonds (distance) C4'-P energy: -43.231 bonds (distance) P-C4' energy: -47.574 flat angles C4'-P-C4' energy: -46.428 flat angles P-C4'-P energy: -35.213 tors. eta vs tors. theta energy: -31.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -350.312809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.312809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.312809 (E_RNA) where: Base-Base interactions energy: -172.879 where: short stacking energy: -119.668 Base-Backbone interact. energy: 6.195 local terms energy: -183.629254 where: bonds (distance) C4'-P energy: -52.713 bonds (distance) P-C4' energy: -48.981 flat angles C4'-P-C4' energy: -43.850 flat angles P-C4'-P energy: -20.404 tors. eta vs tors. theta energy: -17.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -316.209370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.209370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.209370 (E_RNA) where: Base-Base interactions energy: -149.760 where: short stacking energy: -100.884 Base-Backbone interact. energy: 0.445 local terms energy: -166.894897 where: bonds (distance) C4'-P energy: -44.799 bonds (distance) P-C4' energy: -35.554 flat angles C4'-P-C4' energy: -38.149 flat angles P-C4'-P energy: -29.314 tors. eta vs tors. theta energy: -19.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -291.081621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.081621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.081621 (E_RNA) where: Base-Base interactions energy: -122.445 where: short stacking energy: -66.298 Base-Backbone interact. energy: -1.881 local terms energy: -166.755957 where: bonds (distance) C4'-P energy: -42.663 bonds (distance) P-C4' energy: -49.740 flat angles C4'-P-C4' energy: -45.927 flat angles P-C4'-P energy: -22.656 tors. eta vs tors. theta energy: -5.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -241.060464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.060464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.060464 (E_RNA) where: Base-Base interactions energy: -104.691 where: short stacking energy: -79.055 Base-Backbone interact. energy: 7.446 local terms energy: -143.815021 where: bonds (distance) C4'-P energy: -42.315 bonds (distance) P-C4' energy: -49.072 flat angles C4'-P-C4' energy: -29.763 flat angles P-C4'-P energy: -23.003 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: 10, replica: 10 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -214.111062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.111062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.111062 (E_RNA) where: Base-Base interactions energy: -73.252 where: short stacking energy: -55.827 Base-Backbone interact. energy: -2.779 local terms energy: -138.080832 where: bonds (distance) C4'-P energy: -44.445 bonds (distance) P-C4' energy: -43.679 flat angles C4'-P-C4' energy: -32.635 flat angles P-C4'-P energy: -25.347 tors. eta vs tors. theta energy: 8.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -642.466044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.466044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.466044 (E_RNA) where: Base-Base interactions energy: -417.665 where: short stacking energy: -204.079 Base-Backbone interact. energy: -0.414 local terms energy: -224.387103 where: bonds (distance) C4'-P energy: -52.295 bonds (distance) P-C4' energy: -41.453 flat angles C4'-P-C4' energy: -53.396 flat angles P-C4'-P energy: -33.505 tors. eta vs tors. theta energy: -43.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -650.970060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.970060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.970060 (E_RNA) where: Base-Base interactions energy: -405.879 where: short stacking energy: -202.905 Base-Backbone interact. energy: -2.242 local terms energy: -242.849608 where: bonds (distance) C4'-P energy: -53.716 bonds (distance) P-C4' energy: -51.626 flat angles C4'-P-C4' energy: -53.079 flat angles P-C4'-P energy: -37.932 tors. eta vs tors. theta energy: -46.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -513.439408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.439408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.439408 (E_RNA) where: Base-Base interactions energy: -298.027 where: short stacking energy: -166.431 Base-Backbone interact. energy: 0.641 local terms energy: -216.053559 where: bonds (distance) C4'-P energy: -45.756 bonds (distance) P-C4' energy: -50.759 flat angles C4'-P-C4' energy: -49.760 flat angles P-C4'-P energy: -32.487 tors. eta vs tors. theta energy: -37.292 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: 7 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -537.122516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.122516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.122516 (E_RNA) where: Base-Base interactions energy: -325.884 where: short stacking energy: -168.717 Base-Backbone interact. energy: -0.013 local terms energy: -211.225359 where: bonds (distance) C4'-P energy: -52.898 bonds (distance) P-C4' energy: -45.202 flat angles C4'-P-C4' energy: -53.558 flat angles P-C4'-P energy: -32.133 tors. eta vs tors. theta energy: -27.435 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: 5, replica: 5 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -405.202289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.202289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.202289 (E_RNA) where: Base-Base interactions energy: -209.476 where: short stacking energy: -121.417 Base-Backbone interact. energy: -0.550 local terms energy: -195.176109 where: bonds (distance) C4'-P energy: -46.193 bonds (distance) P-C4' energy: -49.383 flat angles C4'-P-C4' energy: -47.852 flat angles P-C4'-P energy: -33.953 tors. eta vs tors. theta energy: -17.795 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: 9 Temperature: 1.150000 Total energy: -427.566167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.566167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.566167 (E_RNA) where: Base-Base interactions energy: -246.182 where: short stacking energy: -131.765 Base-Backbone interact. energy: -2.174 local terms energy: -179.210670 where: bonds (distance) C4'-P energy: -33.366 bonds (distance) P-C4' energy: -54.051 flat angles C4'-P-C4' energy: -44.932 flat angles P-C4'-P energy: -27.407 tors. eta vs tors. theta energy: -19.455 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: 9 Temperature: 1.200000 Total energy: -302.326353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.326353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.326353 (E_RNA) where: Base-Base interactions energy: -135.745 where: short stacking energy: -85.418 Base-Backbone interact. energy: -0.615 local terms energy: -165.966669 where: bonds (distance) C4'-P energy: -39.395 bonds (distance) P-C4' energy: -52.251 flat angles C4'-P-C4' energy: -48.060 flat angles P-C4'-P energy: -12.889 tors. eta vs tors. theta energy: -13.371 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: 8, replica: 9 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -290.461779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.461779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.461779 (E_RNA) where: Base-Base interactions energy: -124.893 where: short stacking energy: -91.337 Base-Backbone interact. energy: -1.429 local terms energy: -164.139592 where: bonds (distance) C4'-P energy: -40.602 bonds (distance) P-C4' energy: -51.430 flat angles C4'-P-C4' energy: -40.415 flat angles P-C4'-P energy: -24.324 tors. eta vs tors. theta energy: -7.368 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: 4 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -296.343438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.343438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.343438 (E_RNA) where: Base-Base interactions energy: -129.384 where: short stacking energy: -94.988 Base-Backbone interact. energy: 1.940 local terms energy: -168.900013 where: bonds (distance) C4'-P energy: -41.905 bonds (distance) P-C4' energy: -42.582 flat angles C4'-P-C4' energy: -51.191 flat angles P-C4'-P energy: -24.607 tors. eta vs tors. theta energy: -8.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -222.120315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.120315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.120315 (E_RNA) where: Base-Base interactions energy: -73.852 where: short stacking energy: -62.471 Base-Backbone interact. energy: -1.357 local terms energy: -146.911193 where: bonds (distance) C4'-P energy: -52.991 bonds (distance) P-C4' energy: -41.632 flat angles C4'-P-C4' energy: -42.358 flat angles P-C4'-P energy: -16.881 tors. eta vs tors. theta energy: 6.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -679.042520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.042520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.042520 (E_RNA) where: Base-Base interactions energy: -438.991 where: short stacking energy: -203.260 Base-Backbone interact. energy: -0.095 local terms energy: -239.956621 where: bonds (distance) C4'-P energy: -55.765 bonds (distance) P-C4' energy: -49.389 flat angles C4'-P-C4' energy: -55.704 flat angles P-C4'-P energy: -30.197 tors. eta vs tors. theta energy: -48.901 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: 3 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -641.038261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.038261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.038261 (E_RNA) where: Base-Base interactions energy: -404.412 where: short stacking energy: -208.457 Base-Backbone interact. energy: 0.248 local terms energy: -236.873763 where: bonds (distance) C4'-P energy: -46.808 bonds (distance) P-C4' energy: -57.317 flat angles C4'-P-C4' energy: -45.447 flat angles P-C4'-P energy: -33.815 tors. eta vs tors. theta energy: -53.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -570.804004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.804004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.804004 (E_RNA) where: Base-Base interactions energy: -355.498 where: short stacking energy: -182.900 Base-Backbone interact. energy: -2.158 local terms energy: -213.148331 where: bonds (distance) C4'-P energy: -47.650 bonds (distance) P-C4' energy: -52.461 flat angles C4'-P-C4' energy: -41.269 flat angles P-C4'-P energy: -32.243 tors. eta vs tors. theta energy: -39.526 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: 2 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -486.626040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.626040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.626040 (E_RNA) where: Base-Base interactions energy: -285.522 where: short stacking energy: -160.560 Base-Backbone interact. energy: -1.106 local terms energy: -199.998013 where: bonds (distance) C4'-P energy: -50.363 bonds (distance) P-C4' energy: -51.287 flat angles C4'-P-C4' energy: -41.036 flat angles P-C4'-P energy: -24.583 tors. eta vs tors. theta energy: -32.728 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: 10 Temperature: 1.100000 Total energy: -458.031196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.031196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.031196 (E_RNA) where: Base-Base interactions energy: -251.765 where: short stacking energy: -157.191 Base-Backbone interact. energy: -0.321 local terms energy: -205.944786 where: bonds (distance) C4'-P energy: -47.381 bonds (distance) P-C4' energy: -49.118 flat angles C4'-P-C4' energy: -47.229 flat angles P-C4'-P energy: -26.239 tors. eta vs tors. theta energy: -35.978 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: 6, replica: 5 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -394.979463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.979463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.979463 (E_RNA) where: Base-Base interactions energy: -214.823 where: short stacking energy: -110.435 Base-Backbone interact. energy: -1.696 local terms energy: -178.461101 where: bonds (distance) C4'-P energy: -42.027 bonds (distance) P-C4' energy: -40.324 flat angles C4'-P-C4' energy: -42.608 flat angles P-C4'-P energy: -38.239 tors. eta vs tors. theta energy: -15.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -331.545950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.545950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.545950 (E_RNA) where: Base-Base interactions energy: -178.656 where: short stacking energy: -84.247 Base-Backbone interact. energy: -1.656 local terms energy: -151.233211 where: bonds (distance) C4'-P energy: -35.311 bonds (distance) P-C4' energy: -44.754 flat angles C4'-P-C4' energy: -46.365 flat angles P-C4'-P energy: -19.028 tors. eta vs tors. theta energy: -5.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -302.212145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.212145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.212145 (E_RNA) where: Base-Base interactions energy: -127.612 where: short stacking energy: -92.738 Base-Backbone interact. energy: 0.230 local terms energy: -174.830563 where: bonds (distance) C4'-P energy: -44.170 bonds (distance) P-C4' energy: -48.693 flat angles C4'-P-C4' energy: -40.563 flat angles P-C4'-P energy: -29.564 tors. eta vs tors. theta energy: -11.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -335.492505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.492505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.492505 (E_RNA) where: Base-Base interactions energy: -177.456 where: short stacking energy: -86.260 Base-Backbone interact. energy: 0.963 local terms energy: -158.999515 where: bonds (distance) C4'-P energy: -39.892 bonds (distance) P-C4' energy: -45.466 flat angles C4'-P-C4' energy: -43.701 flat angles P-C4'-P energy: -30.369 tors. eta vs tors. theta energy: 0.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -213.915547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.915547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.915547 (E_RNA) where: Base-Base interactions energy: -83.508 where: short stacking energy: -53.908 Base-Backbone interact. energy: 3.530 local terms energy: -133.937614 where: bonds (distance) C4'-P energy: -38.728 bonds (distance) P-C4' energy: -48.321 flat angles C4'-P-C4' energy: -41.989 flat angles P-C4'-P energy: -22.087 tors. eta vs tors. theta energy: 17.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -667.462333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.462333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.462333 (E_RNA) where: Base-Base interactions energy: -426.925 where: short stacking energy: -210.842 Base-Backbone interact. energy: 0.083 local terms energy: -240.620752 where: bonds (distance) C4'-P energy: -56.556 bonds (distance) P-C4' energy: -47.975 flat angles C4'-P-C4' energy: -51.010 flat angles P-C4'-P energy: -28.736 tors. eta vs tors. theta energy: -56.344 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: 3 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -662.218026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.218026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.218026 (E_RNA) where: Base-Base interactions energy: -427.127 where: short stacking energy: -213.113 Base-Backbone interact. energy: -1.549 local terms energy: -233.542357 where: bonds (distance) C4'-P energy: -43.635 bonds (distance) P-C4' energy: -48.932 flat angles C4'-P-C4' energy: -55.473 flat angles P-C4'-P energy: -36.559 tors. eta vs tors. theta energy: -48.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -630.021554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.021554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.021554 (E_RNA) where: Base-Base interactions energy: -390.350 where: short stacking energy: -196.902 Base-Backbone interact. energy: 2.001 local terms energy: -241.672937 where: bonds (distance) C4'-P energy: -47.055 bonds (distance) P-C4' energy: -50.513 flat angles C4'-P-C4' energy: -50.304 flat angles P-C4'-P energy: -39.053 tors. eta vs tors. theta energy: -54.747 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: 2 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -562.276601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.276601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.276601 (E_RNA) where: Base-Base interactions energy: -325.621 where: short stacking energy: -172.071 Base-Backbone interact. energy: -0.987 local terms energy: -235.668314 where: bonds (distance) C4'-P energy: -44.857 bonds (distance) P-C4' energy: -57.946 flat angles C4'-P-C4' energy: -49.254 flat angles P-C4'-P energy: -37.421 tors. eta vs tors. theta energy: -46.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -432.618333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.618333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.618333 (E_RNA) where: Base-Base interactions energy: -254.802 where: short stacking energy: -141.248 Base-Backbone interact. energy: -0.638 local terms energy: -177.177765 where: bonds (distance) C4'-P energy: -41.078 bonds (distance) P-C4' energy: -38.535 flat angles C4'-P-C4' energy: -45.837 flat angles P-C4'-P energy: -32.795 tors. eta vs tors. theta energy: -18.933 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: 11 Temperature: 1.150000 Total energy: -381.940218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.940218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.940218 (E_RNA) where: Base-Base interactions energy: -186.414 where: short stacking energy: -125.441 Base-Backbone interact. energy: 2.724 local terms energy: -198.250637 where: bonds (distance) C4'-P energy: -45.043 bonds (distance) P-C4' energy: -57.464 flat angles C4'-P-C4' energy: -42.449 flat angles P-C4'-P energy: -33.298 tors. eta vs tors. theta energy: -19.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -363.454530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.454530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.454530 (E_RNA) where: Base-Base interactions energy: -185.515 where: short stacking energy: -116.678 Base-Backbone interact. energy: -0.813 local terms energy: -177.126613 where: bonds (distance) C4'-P energy: -43.588 bonds (distance) P-C4' energy: -49.746 flat angles C4'-P-C4' energy: -48.604 flat angles P-C4'-P energy: -30.058 tors. eta vs tors. theta energy: -5.131 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: 9 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -302.672571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.672571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.672571 (E_RNA) where: Base-Base interactions energy: -142.181 where: short stacking energy: -92.781 Base-Backbone interact. energy: -0.549 local terms energy: -159.943151 where: bonds (distance) C4'-P energy: -36.847 bonds (distance) P-C4' energy: -46.017 flat angles C4'-P-C4' energy: -46.178 flat angles P-C4'-P energy: -26.979 tors. eta vs tors. theta energy: -3.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -277.092607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.092607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.092607 (E_RNA) where: Base-Base interactions energy: -130.252 where: short stacking energy: -89.412 Base-Backbone interact. energy: -0.813 local terms energy: -146.027391 where: bonds (distance) C4'-P energy: -41.586 bonds (distance) P-C4' energy: -42.522 flat angles C4'-P-C4' energy: -40.462 flat angles P-C4'-P energy: -17.327 tors. eta vs tors. theta energy: -4.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -228.444229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.444229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.444229 (E_RNA) where: Base-Base interactions energy: -94.605 where: short stacking energy: -71.273 Base-Backbone interact. energy: 0.414 local terms energy: -134.252506 where: bonds (distance) C4'-P energy: -45.613 bonds (distance) P-C4' energy: -34.754 flat angles C4'-P-C4' energy: -28.874 flat angles P-C4'-P energy: -29.254 tors. eta vs tors. theta energy: 4.242 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: 3 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -682.666841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.666841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.666841 (E_RNA) where: Base-Base interactions energy: -448.213 where: short stacking energy: -209.560 Base-Backbone interact. energy: -1.677 local terms energy: -232.777254 where: bonds (distance) C4'-P energy: -53.315 bonds (distance) P-C4' energy: -48.814 flat angles C4'-P-C4' energy: -50.392 flat angles P-C4'-P energy: -28.303 tors. eta vs tors. theta energy: -51.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -642.809991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.809991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.809991 (E_RNA) where: Base-Base interactions energy: -401.344 where: short stacking energy: -195.864 Base-Backbone interact. energy: -1.751 local terms energy: -239.715286 where: bonds (distance) C4'-P energy: -48.318 bonds (distance) P-C4' energy: -53.982 flat angles C4'-P-C4' energy: -53.868 flat angles P-C4'-P energy: -35.954 tors. eta vs tors. theta energy: -47.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -625.301053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.301053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.301053 (E_RNA) where: Base-Base interactions energy: -383.698 where: short stacking energy: -196.848 Base-Backbone interact. energy: -1.925 local terms energy: -239.678717 where: bonds (distance) C4'-P energy: -54.270 bonds (distance) P-C4' energy: -45.809 flat angles C4'-P-C4' energy: -55.080 flat angles P-C4'-P energy: -37.787 tors. eta vs tors. theta energy: -46.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -560.039666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.039666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.039666 (E_RNA) where: Base-Base interactions energy: -341.174 where: short stacking energy: -159.432 Base-Backbone interact. energy: -2.285 local terms energy: -216.580234 where: bonds (distance) C4'-P energy: -51.926 bonds (distance) P-C4' energy: -43.836 flat angles C4'-P-C4' energy: -51.008 flat angles P-C4'-P energy: -39.081 tors. eta vs tors. theta energy: -30.728 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: 12 Temperature: 1.100000 Total energy: -444.472199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.472199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.472199 (E_RNA) where: Base-Base interactions energy: -241.643 where: short stacking energy: -115.128 Base-Backbone interact. energy: -1.539 local terms energy: -201.289676 where: bonds (distance) C4'-P energy: -51.575 bonds (distance) P-C4' energy: -47.959 flat angles C4'-P-C4' energy: -48.988 flat angles P-C4'-P energy: -36.883 tors. eta vs tors. theta energy: -15.884 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: 6, replica: 5 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -372.473375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.473375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.473375 (E_RNA) where: Base-Base interactions energy: -191.440 where: short stacking energy: -119.544 Base-Backbone interact. energy: -1.332 local terms energy: -179.701673 where: bonds (distance) C4'-P energy: -27.940 bonds (distance) P-C4' energy: -50.286 flat angles C4'-P-C4' energy: -53.707 flat angles P-C4'-P energy: -26.665 tors. eta vs tors. theta energy: -21.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -368.078864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.078864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.078864 (E_RNA) where: Base-Base interactions energy: -198.137 where: short stacking energy: -114.977 Base-Backbone interact. energy: -2.321 local terms energy: -167.620895 where: bonds (distance) C4'-P energy: -41.209 bonds (distance) P-C4' energy: -44.370 flat angles C4'-P-C4' energy: -48.599 flat angles P-C4'-P energy: -25.485 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: 8, replica: 9 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -292.986657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.986657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.986657 (E_RNA) where: Base-Base interactions energy: -133.695 where: short stacking energy: -74.234 Base-Backbone interact. energy: -2.039 local terms energy: -157.252898 where: bonds (distance) C4'-P energy: -40.894 bonds (distance) P-C4' energy: -52.272 flat angles C4'-P-C4' energy: -33.157 flat angles P-C4'-P energy: -32.897 tors. eta vs tors. theta energy: 1.968 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: 9, replica: 10 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -227.413845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.413845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.413845 (E_RNA) where: Base-Base interactions energy: -92.067 where: short stacking energy: -64.899 Base-Backbone interact. energy: 2.539 local terms energy: -137.885837 where: bonds (distance) C4'-P energy: -42.235 bonds (distance) P-C4' energy: -40.643 flat angles C4'-P-C4' energy: -46.907 flat angles P-C4'-P energy: -21.358 tors. eta vs tors. theta energy: 13.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -262.837091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.837091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.837091 (E_RNA) where: Base-Base interactions energy: -113.422 where: short stacking energy: -73.131 Base-Backbone interact. energy: 1.406 local terms energy: -150.821165 where: bonds (distance) C4'-P energy: -38.862 bonds (distance) P-C4' energy: -48.651 flat angles C4'-P-C4' energy: -42.710 flat angles P-C4'-P energy: -24.838 tors. eta vs tors. theta energy: 4.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -706.705117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.705117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.705117 (E_RNA) where: Base-Base interactions energy: -456.296 where: short stacking energy: -216.874 Base-Backbone interact. energy: -0.490 local terms energy: -249.919805 where: bonds (distance) C4'-P energy: -50.873 bonds (distance) P-C4' energy: -59.900 flat angles C4'-P-C4' energy: -52.245 flat angles P-C4'-P energy: -37.367 tors. eta vs tors. theta energy: -49.535 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: 7 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -675.776649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.776649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.776649 (E_RNA) where: Base-Base interactions energy: -444.263 where: short stacking energy: -199.854 Base-Backbone interact. energy: -0.664 local terms energy: -230.850358 where: bonds (distance) C4'-P energy: -46.873 bonds (distance) P-C4' energy: -46.328 flat angles C4'-P-C4' energy: -53.644 flat angles P-C4'-P energy: -29.076 tors. eta vs tors. theta energy: -54.930 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: 1 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -580.307804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.307804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.307804 (E_RNA) where: Base-Base interactions energy: -351.353 where: short stacking energy: -168.247 Base-Backbone interact. energy: 0.215 local terms energy: -229.169966 where: bonds (distance) C4'-P energy: -46.039 bonds (distance) P-C4' energy: -55.829 flat angles C4'-P-C4' energy: -54.467 flat angles P-C4'-P energy: -32.955 tors. eta vs tors. theta energy: -39.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -574.360039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.360039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.360039 (E_RNA) where: Base-Base interactions energy: -371.574 where: short stacking energy: -173.261 Base-Backbone interact. energy: -1.163 local terms energy: -201.623425 where: bonds (distance) C4'-P energy: -38.350 bonds (distance) P-C4' energy: -46.806 flat angles C4'-P-C4' energy: -46.819 flat angles P-C4'-P energy: -30.695 tors. eta vs tors. theta energy: -38.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -489.610700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.610700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.610700 (E_RNA) where: Base-Base interactions energy: -282.685 where: short stacking energy: -143.643 Base-Backbone interact. energy: -0.629 local terms energy: -206.295788 where: bonds (distance) C4'-P energy: -45.812 bonds (distance) P-C4' energy: -51.246 flat angles C4'-P-C4' energy: -49.629 flat angles P-C4'-P energy: -27.604 tors. eta vs tors. theta energy: -32.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -486.387486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.387486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.387486 (E_RNA) where: Base-Base interactions energy: -289.986 where: short stacking energy: -147.702 Base-Backbone interact. energy: -1.737 local terms energy: -194.664420 where: bonds (distance) C4'-P energy: -38.916 bonds (distance) P-C4' energy: -43.543 flat angles C4'-P-C4' energy: -47.380 flat angles P-C4'-P energy: -34.763 tors. eta vs tors. theta energy: -30.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -363.259712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.259712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.259712 (E_RNA) where: Base-Base interactions energy: -189.639 where: short stacking energy: -122.778 Base-Backbone interact. energy: -0.508 local terms energy: -173.112430 where: bonds (distance) C4'-P energy: -47.584 bonds (distance) P-C4' energy: -47.855 flat angles C4'-P-C4' energy: -40.504 flat angles P-C4'-P energy: -25.683 tors. eta vs tors. theta energy: -11.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -273.859896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.859896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.859896 (E_RNA) where: Base-Base interactions energy: -117.620 where: short stacking energy: -117.554 Base-Backbone interact. energy: 0.021 local terms energy: -156.260442 where: bonds (distance) C4'-P energy: -46.042 bonds (distance) P-C4' energy: -36.192 flat angles C4'-P-C4' energy: -34.063 flat angles P-C4'-P energy: -19.170 tors. eta vs tors. theta energy: -20.794 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: 13 Temperature: 1.300000 Total energy: -240.910833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.910833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.910833 (E_RNA) where: Base-Base interactions energy: -116.046 where: short stacking energy: -87.314 Base-Backbone interact. energy: -0.332 local terms energy: -124.532397 where: bonds (distance) C4'-P energy: -46.955 bonds (distance) P-C4' energy: -39.489 flat angles C4'-P-C4' energy: -26.769 flat angles P-C4'-P energy: -11.119 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: 4 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -220.463802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.463802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.463802 (E_RNA) where: Base-Base interactions energy: -72.012 where: short stacking energy: -65.920 Base-Backbone interact. energy: -0.306 local terms energy: -148.145522 where: bonds (distance) C4'-P energy: -46.979 bonds (distance) P-C4' energy: -52.750 flat angles C4'-P-C4' energy: -34.292 flat angles P-C4'-P energy: -23.358 tors. eta vs tors. theta energy: 9.233 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: 1, replica: 7 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -720.780434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.780434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.780434 (E_RNA) where: Base-Base interactions energy: -472.506 where: short stacking energy: -218.192 Base-Backbone interact. energy: -1.271 local terms energy: -247.003600 where: bonds (distance) C4'-P energy: -56.805 bonds (distance) P-C4' energy: -52.254 flat angles C4'-P-C4' energy: -49.261 flat angles P-C4'-P energy: -36.876 tors. eta vs tors. theta energy: -51.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -684.066956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.066956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.066956 (E_RNA) where: Base-Base interactions energy: -437.994 where: short stacking energy: -206.939 Base-Backbone interact. energy: -1.223 local terms energy: -244.849808 where: bonds (distance) C4'-P energy: -51.966 bonds (distance) P-C4' energy: -46.699 flat angles C4'-P-C4' energy: -54.284 flat angles P-C4'-P energy: -37.156 tors. eta vs tors. theta energy: -54.745 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: 2 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -597.769177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.769177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.769177 (E_RNA) where: Base-Base interactions energy: -369.687 where: short stacking energy: -158.415 Base-Backbone interact. energy: -0.767 local terms energy: -227.315499 where: bonds (distance) C4'-P energy: -43.618 bonds (distance) P-C4' energy: -56.300 flat angles C4'-P-C4' energy: -58.415 flat angles P-C4'-P energy: -32.784 tors. eta vs tors. theta energy: -36.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -558.217045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.217045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.217045 (E_RNA) where: Base-Base interactions energy: -347.383 where: short stacking energy: -168.996 Base-Backbone interact. energy: -1.456 local terms energy: -209.378492 where: bonds (distance) C4'-P energy: -41.757 bonds (distance) P-C4' energy: -49.338 flat angles C4'-P-C4' energy: -53.181 flat angles P-C4'-P energy: -35.193 tors. eta vs tors. theta energy: -29.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -515.260943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.260943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.260943 (E_RNA) where: Base-Base interactions energy: -317.706 where: short stacking energy: -156.756 Base-Backbone interact. energy: -0.677 local terms energy: -196.878632 where: bonds (distance) C4'-P energy: -50.383 bonds (distance) P-C4' energy: -50.070 flat angles C4'-P-C4' energy: -36.712 flat angles P-C4'-P energy: -23.104 tors. eta vs tors. theta energy: -36.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -469.137135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.137135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.137135 (E_RNA) where: Base-Base interactions energy: -276.399 where: short stacking energy: -109.626 Base-Backbone interact. energy: -3.556 local terms energy: -189.181685 where: bonds (distance) C4'-P energy: -51.603 bonds (distance) P-C4' energy: -46.228 flat angles C4'-P-C4' energy: -56.314 flat angles P-C4'-P energy: -23.325 tors. eta vs tors. theta energy: -11.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -429.729299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.729299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.729299 (E_RNA) where: Base-Base interactions energy: -243.015 where: short stacking energy: -134.268 Base-Backbone interact. energy: -0.737 local terms energy: -185.976843 where: bonds (distance) C4'-P energy: -46.861 bonds (distance) P-C4' energy: -35.956 flat angles C4'-P-C4' energy: -45.041 flat angles P-C4'-P energy: -28.014 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: 8, replica: 10 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -337.066819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.066819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.066819 (E_RNA) where: Base-Base interactions energy: -167.417 where: short stacking energy: -91.790 Base-Backbone interact. energy: -0.670 local terms energy: -168.980116 where: bonds (distance) C4'-P energy: -43.542 bonds (distance) P-C4' energy: -44.841 flat angles C4'-P-C4' energy: -42.059 flat angles P-C4'-P energy: -25.233 tors. eta vs tors. theta energy: -13.305 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: 9, replica: 4 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -239.527993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.527993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.527993 (E_RNA) where: Base-Base interactions energy: -88.943 where: short stacking energy: -60.335 Base-Backbone interact. energy: -0.881 local terms energy: -149.704464 where: bonds (distance) C4'-P energy: -44.670 bonds (distance) P-C4' energy: -53.429 flat angles C4'-P-C4' energy: -37.150 flat angles P-C4'-P energy: -16.825 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: 10, replica: 9 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -229.118027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.118027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.118027 (E_RNA) where: Base-Base interactions energy: -79.483 where: short stacking energy: -67.374 Base-Backbone interact. energy: 2.855 local terms energy: -152.490352 where: bonds (distance) C4'-P energy: -43.714 bonds (distance) P-C4' energy: -45.791 flat angles C4'-P-C4' energy: -47.680 flat angles P-C4'-P energy: -22.363 tors. eta vs tors. theta energy: 7.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -711.432818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.432818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.432818 (E_RNA) where: Base-Base interactions energy: -476.250 where: short stacking energy: -219.525 Base-Backbone interact. energy: 4.559 local terms energy: -239.742398 where: bonds (distance) C4'-P energy: -43.809 bonds (distance) P-C4' energy: -53.846 flat angles C4'-P-C4' energy: -53.076 flat angles P-C4'-P energy: -38.358 tors. eta vs tors. theta energy: -50.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -697.346820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.346820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.346820 (E_RNA) where: Base-Base interactions energy: -453.401 where: short stacking energy: -219.387 Base-Backbone interact. energy: 1.147 local terms energy: -245.092582 where: bonds (distance) C4'-P energy: -50.872 bonds (distance) P-C4' energy: -50.191 flat angles C4'-P-C4' energy: -53.660 flat angles P-C4'-P energy: -31.309 tors. eta vs tors. theta energy: -59.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -601.446026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.446026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.446026 (E_RNA) where: Base-Base interactions energy: -364.254 where: short stacking energy: -171.600 Base-Backbone interact. energy: -1.575 local terms energy: -235.616857 where: bonds (distance) C4'-P energy: -50.681 bonds (distance) P-C4' energy: -55.989 flat angles C4'-P-C4' energy: -55.640 flat angles P-C4'-P energy: -29.961 tors. eta vs tors. theta energy: -43.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -547.534439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.534439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.534439 (E_RNA) where: Base-Base interactions energy: -347.006 where: short stacking energy: -177.363 Base-Backbone interact. energy: -0.906 local terms energy: -199.621923 where: bonds (distance) C4'-P energy: -36.176 bonds (distance) P-C4' energy: -48.155 flat angles C4'-P-C4' energy: -54.557 flat angles P-C4'-P energy: -31.941 tors. eta vs tors. theta energy: -28.792 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: 8 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -551.611156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.611156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.611156 (E_RNA) where: Base-Base interactions energy: -331.354 where: short stacking energy: -173.785 Base-Backbone interact. energy: -0.313 local terms energy: -219.943505 where: bonds (distance) C4'-P energy: -43.955 bonds (distance) P-C4' energy: -52.335 flat angles C4'-P-C4' energy: -47.664 flat angles P-C4'-P energy: -29.767 tors. eta vs tors. theta energy: -46.223 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: 15 Temperature: 1.150000 Total energy: -484.973624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.973624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.973624 (E_RNA) where: Base-Base interactions energy: -286.046 where: short stacking energy: -133.534 Base-Backbone interact. energy: 2.942 local terms energy: -201.869382 where: bonds (distance) C4'-P energy: -51.620 bonds (distance) P-C4' energy: -60.608 flat angles C4'-P-C4' energy: -42.063 flat angles P-C4'-P energy: -21.783 tors. eta vs tors. theta energy: -25.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -479.307190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.307190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.307190 (E_RNA) where: Base-Base interactions energy: -297.645 where: short stacking energy: -150.663 Base-Backbone interact. energy: 0.525 local terms energy: -182.187839 where: bonds (distance) C4'-P energy: -41.277 bonds (distance) P-C4' energy: -43.913 flat angles C4'-P-C4' energy: -42.750 flat angles P-C4'-P energy: -25.089 tors. eta vs tors. theta energy: -29.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -336.142818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.142818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.142818 (E_RNA) where: Base-Base interactions energy: -164.789 where: short stacking energy: -98.919 Base-Backbone interact. energy: -0.971 local terms energy: -170.382743 where: bonds (distance) C4'-P energy: -39.786 bonds (distance) P-C4' energy: -52.047 flat angles C4'-P-C4' energy: -38.109 flat angles P-C4'-P energy: -30.626 tors. eta vs tors. theta energy: -9.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -277.657916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.657916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.657916 (E_RNA) where: Base-Base interactions energy: -116.793 where: short stacking energy: -82.558 Base-Backbone interact. energy: -0.147 local terms energy: -160.717518 where: bonds (distance) C4'-P energy: -36.699 bonds (distance) P-C4' energy: -50.335 flat angles C4'-P-C4' energy: -48.447 flat angles P-C4'-P energy: -26.498 tors. eta vs tors. theta energy: 1.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -233.637600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.637600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.637600 (E_RNA) where: Base-Base interactions energy: -105.895 where: short stacking energy: -92.763 Base-Backbone interact. energy: 2.094 local terms energy: -129.836650 where: bonds (distance) C4'-P energy: -34.284 bonds (distance) P-C4' energy: -31.668 flat angles C4'-P-C4' energy: -39.105 flat angles P-C4'-P energy: -18.631 tors. eta vs tors. theta energy: -6.148 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: 1, replica: 3 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -751.467590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.467590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.467590 (E_RNA) where: Base-Base interactions energy: -508.090 where: short stacking energy: -215.287 Base-Backbone interact. energy: 0.379 local terms energy: -243.756360 where: bonds (distance) C4'-P energy: -52.861 bonds (distance) P-C4' energy: -53.101 flat angles C4'-P-C4' energy: -51.007 flat angles P-C4'-P energy: -28.607 tors. eta vs tors. theta energy: -58.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -716.564236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.564236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.564236 (E_RNA) where: Base-Base interactions energy: -492.809 where: short stacking energy: -199.426 Base-Backbone interact. energy: 0.520 local terms energy: -224.275864 where: bonds (distance) C4'-P energy: -41.057 bonds (distance) P-C4' energy: -51.176 flat angles C4'-P-C4' energy: -50.526 flat angles P-C4'-P energy: -34.818 tors. eta vs tors. theta energy: -46.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -666.951376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.951376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.951376 (E_RNA) where: Base-Base interactions energy: -445.159 where: short stacking energy: -185.315 Base-Backbone interact. energy: -1.332 local terms energy: -220.460193 where: bonds (distance) C4'-P energy: -47.067 bonds (distance) P-C4' energy: -50.659 flat angles C4'-P-C4' energy: -49.359 flat angles P-C4'-P energy: -29.358 tors. eta vs tors. theta energy: -44.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -584.952037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.952037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.952037 (E_RNA) where: Base-Base interactions energy: -363.145 where: short stacking energy: -190.629 Base-Backbone interact. energy: -1.318 local terms energy: -220.489773 where: bonds (distance) C4'-P energy: -44.383 bonds (distance) P-C4' energy: -47.409 flat angles C4'-P-C4' energy: -43.378 flat angles P-C4'-P energy: -36.066 tors. eta vs tors. theta energy: -49.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -561.023961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.023961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.023961 (E_RNA) where: Base-Base interactions energy: -344.633 where: short stacking energy: -182.388 Base-Backbone interact. energy: -0.989 local terms energy: -215.402217 where: bonds (distance) C4'-P energy: -37.060 bonds (distance) P-C4' energy: -49.583 flat angles C4'-P-C4' energy: -56.095 flat angles P-C4'-P energy: -30.219 tors. eta vs tors. theta energy: -42.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -441.718003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.718003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.718003 (E_RNA) where: Base-Base interactions energy: -273.344 where: short stacking energy: -128.413 Base-Backbone interact. energy: 0.287 local terms energy: -168.661792 where: bonds (distance) C4'-P energy: -41.995 bonds (distance) P-C4' energy: -40.790 flat angles C4'-P-C4' energy: -45.232 flat angles P-C4'-P energy: -21.404 tors. eta vs tors. theta energy: -19.242 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: 5 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -482.400763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.400763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.400763 (E_RNA) where: Base-Base interactions energy: -290.714 where: short stacking energy: -137.584 Base-Backbone interact. energy: 0.633 local terms energy: -192.319469 where: bonds (distance) C4'-P energy: -46.340 bonds (distance) P-C4' energy: -47.442 flat angles C4'-P-C4' energy: -37.583 flat angles P-C4'-P energy: -28.402 tors. eta vs tors. theta energy: -32.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -329.063847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.063847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.063847 (E_RNA) where: Base-Base interactions energy: -167.022 where: short stacking energy: -109.582 Base-Backbone interact. energy: -1.050 local terms energy: -160.991887 where: bonds (distance) C4'-P energy: -39.751 bonds (distance) P-C4' energy: -34.475 flat angles C4'-P-C4' energy: -44.903 flat angles P-C4'-P energy: -21.136 tors. eta vs tors. theta energy: -20.726 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: 9 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -234.403463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.403463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.403463 (E_RNA) where: Base-Base interactions energy: -103.316 where: short stacking energy: -68.273 Base-Backbone interact. energy: -1.839 local terms energy: -129.248730 where: bonds (distance) C4'-P energy: -39.062 bonds (distance) P-C4' energy: -50.273 flat angles C4'-P-C4' energy: -37.825 flat angles P-C4'-P energy: -16.843 tors. eta vs tors. theta energy: 14.754 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: 10, replica: 4 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -231.808301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.808301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.808301 (E_RNA) where: Base-Base interactions energy: -89.334 where: short stacking energy: -70.492 Base-Backbone interact. energy: 0.495 local terms energy: -142.969265 where: bonds (distance) C4'-P energy: -44.887 bonds (distance) P-C4' energy: -39.352 flat angles C4'-P-C4' energy: -31.081 flat angles P-C4'-P energy: -25.727 tors. eta vs tors. theta energy: -1.923 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: 3 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -742.930340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.930340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.930340 (E_RNA) where: Base-Base interactions energy: -502.576 where: short stacking energy: -212.200 Base-Backbone interact. energy: 2.894 local terms energy: -243.249303 where: bonds (distance) C4'-P energy: -50.303 bonds (distance) P-C4' energy: -57.476 flat angles C4'-P-C4' energy: -47.087 flat angles P-C4'-P energy: -37.998 tors. eta vs tors. theta energy: -50.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -712.450723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.450723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.450723 (E_RNA) where: Base-Base interactions energy: -497.720 where: short stacking energy: -192.839 Base-Backbone interact. energy: -1.510 local terms energy: -213.220895 where: bonds (distance) C4'-P energy: -38.192 bonds (distance) P-C4' energy: -43.700 flat angles C4'-P-C4' energy: -53.335 flat angles P-C4'-P energy: -37.527 tors. eta vs tors. theta energy: -40.467 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: 17 Temperature: 1.000000 Total energy: -669.447759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.447759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.447759 (E_RNA) where: Base-Base interactions energy: -416.828 where: short stacking energy: -190.214 Base-Backbone interact. energy: -0.995 local terms energy: -251.623808 where: bonds (distance) C4'-P energy: -50.133 bonds (distance) P-C4' energy: -55.554 flat angles C4'-P-C4' energy: -54.360 flat angles P-C4'-P energy: -36.036 tors. eta vs tors. theta energy: -55.541 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: 1 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -569.135831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.135831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.135831 (E_RNA) where: Base-Base interactions energy: -365.730 where: short stacking energy: -183.324 Base-Backbone interact. energy: 0.402 local terms energy: -203.808117 where: bonds (distance) C4'-P energy: -47.986 bonds (distance) P-C4' energy: -45.560 flat angles C4'-P-C4' energy: -45.620 flat angles P-C4'-P energy: -28.057 tors. eta vs tors. theta energy: -36.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -520.066695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.066695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.066695 (E_RNA) where: Base-Base interactions energy: -313.497 where: short stacking energy: -144.153 Base-Backbone interact. energy: 0.537 local terms energy: -207.106954 where: bonds (distance) C4'-P energy: -52.591 bonds (distance) P-C4' energy: -39.900 flat angles C4'-P-C4' energy: -53.106 flat angles P-C4'-P energy: -30.549 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: 6, replica: 5 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -505.873508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.873508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.873508 (E_RNA) where: Base-Base interactions energy: -304.973 where: short stacking energy: -157.404 Base-Backbone interact. energy: -0.574 local terms energy: -200.326546 where: bonds (distance) C4'-P energy: -43.743 bonds (distance) P-C4' energy: -45.883 flat angles C4'-P-C4' energy: -49.552 flat angles P-C4'-P energy: -26.357 tors. eta vs tors. theta energy: -34.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -397.355118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.355118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.355118 (E_RNA) where: Base-Base interactions energy: -243.556 where: short stacking energy: -130.460 Base-Backbone interact. energy: -2.063 local terms energy: -151.735840 where: bonds (distance) C4'-P energy: -35.745 bonds (distance) P-C4' energy: -46.335 flat angles C4'-P-C4' energy: -37.375 flat angles P-C4'-P energy: -11.504 tors. eta vs tors. theta energy: -20.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -328.846159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.846159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.846159 (E_RNA) where: Base-Base interactions energy: -157.464 where: short stacking energy: -109.888 Base-Backbone interact. energy: -0.446 local terms energy: -170.936271 where: bonds (distance) C4'-P energy: -49.151 bonds (distance) P-C4' energy: -49.132 flat angles C4'-P-C4' energy: -40.905 flat angles P-C4'-P energy: -22.253 tors. eta vs tors. theta energy: -9.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -280.990412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.990412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.990412 (E_RNA) where: Base-Base interactions energy: -126.303 where: short stacking energy: -70.802 Base-Backbone interact. energy: -1.017 local terms energy: -153.670095 where: bonds (distance) C4'-P energy: -36.279 bonds (distance) P-C4' energy: -44.004 flat angles C4'-P-C4' energy: -40.843 flat angles P-C4'-P energy: -27.014 tors. eta vs tors. theta energy: -5.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -226.588561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.588561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.588561 (E_RNA) where: Base-Base interactions energy: -70.710 where: short stacking energy: -64.281 Base-Backbone interact. energy: -1.918 local terms energy: -153.960580 where: bonds (distance) C4'-P energy: -45.100 bonds (distance) P-C4' energy: -44.307 flat angles C4'-P-C4' energy: -47.094 flat angles P-C4'-P energy: -22.809 tors. eta vs tors. theta energy: 5.349 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: 7 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -744.968478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.968478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.968478 (E_RNA) where: Base-Base interactions energy: -519.284 where: short stacking energy: -209.637 Base-Backbone interact. energy: 0.531 local terms energy: -226.215126 where: bonds (distance) C4'-P energy: -41.046 bonds (distance) P-C4' energy: -55.121 flat angles C4'-P-C4' energy: -49.314 flat angles P-C4'-P energy: -31.769 tors. eta vs tors. theta energy: -48.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -725.543179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.543179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.543179 (E_RNA) where: Base-Base interactions energy: -490.549 where: short stacking energy: -207.802 Base-Backbone interact. energy: -1.611 local terms energy: -233.383947 where: bonds (distance) C4'-P energy: -51.580 bonds (distance) P-C4' energy: -40.687 flat angles C4'-P-C4' energy: -54.537 flat angles P-C4'-P energy: -32.724 tors. eta vs tors. theta energy: -53.855 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: 3, replica: 1 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -620.879423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.879423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.879423 (E_RNA) where: Base-Base interactions energy: -392.064 where: short stacking energy: -183.716 Base-Backbone interact. energy: -0.027 local terms energy: -228.789158 where: bonds (distance) C4'-P energy: -51.704 bonds (distance) P-C4' energy: -44.800 flat angles C4'-P-C4' energy: -49.355 flat angles P-C4'-P energy: -39.703 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: 4, replica: 2 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -601.355134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.355134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.355134 (E_RNA) where: Base-Base interactions energy: -384.510 where: short stacking energy: -177.277 Base-Backbone interact. energy: -0.209 local terms energy: -216.635765 where: bonds (distance) C4'-P energy: -46.757 bonds (distance) P-C4' energy: -47.216 flat angles C4'-P-C4' energy: -49.004 flat angles P-C4'-P energy: -30.629 tors. eta vs tors. theta energy: -43.029 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: 5 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -556.677934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.677934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.677934 (E_RNA) where: Base-Base interactions energy: -337.999 where: short stacking energy: -170.330 Base-Backbone interact. energy: -2.219 local terms energy: -216.459597 where: bonds (distance) C4'-P energy: -43.185 bonds (distance) P-C4' energy: -47.547 flat angles C4'-P-C4' energy: -50.976 flat angles P-C4'-P energy: -29.802 tors. eta vs tors. theta energy: -44.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -501.775878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.775878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.775878 (E_RNA) where: Base-Base interactions energy: -303.129 where: short stacking energy: -135.884 Base-Backbone interact. energy: -0.156 local terms energy: -198.490859 where: bonds (distance) C4'-P energy: -43.962 bonds (distance) P-C4' energy: -54.165 flat angles C4'-P-C4' energy: -50.088 flat angles P-C4'-P energy: -32.052 tors. eta vs tors. theta energy: -18.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -448.637973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.637973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.637973 (E_RNA) where: Base-Base interactions energy: -268.581 where: short stacking energy: -135.068 Base-Backbone interact. energy: -0.107 local terms energy: -179.950372 where: bonds (distance) C4'-P energy: -45.422 bonds (distance) P-C4' energy: -46.961 flat angles C4'-P-C4' energy: -43.339 flat angles P-C4'-P energy: -21.831 tors. eta vs tors. theta energy: -22.396 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: 8, replica: 10 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -391.221890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.221890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.221890 (E_RNA) where: Base-Base interactions energy: -216.551 where: short stacking energy: -120.121 Base-Backbone interact. energy: -0.635 local terms energy: -174.036673 where: bonds (distance) C4'-P energy: -48.191 bonds (distance) P-C4' energy: -40.007 flat angles C4'-P-C4' energy: -45.977 flat angles P-C4'-P energy: -26.566 tors. eta vs tors. theta energy: -13.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -264.096398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.096398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.096398 (E_RNA) where: Base-Base interactions energy: -104.686 where: short stacking energy: -85.939 Base-Backbone interact. energy: -0.741 local terms energy: -158.669159 where: bonds (distance) C4'-P energy: -44.929 bonds (distance) P-C4' energy: -52.845 flat angles C4'-P-C4' energy: -42.783 flat angles P-C4'-P energy: -14.383 tors. eta vs tors. theta energy: -3.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -258.260474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.260474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.260474 (E_RNA) where: Base-Base interactions energy: -110.567 where: short stacking energy: -70.716 Base-Backbone interact. energy: -0.471 local terms energy: -147.222281 where: bonds (distance) C4'-P energy: -36.468 bonds (distance) P-C4' energy: -44.504 flat angles C4'-P-C4' energy: -38.730 flat angles P-C4'-P energy: -22.879 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: 1, replica: 7 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -756.060004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.060004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.060004 (E_RNA) where: Base-Base interactions energy: -519.980 where: short stacking energy: -224.012 Base-Backbone interact. energy: 0.874 local terms energy: -236.953981 where: bonds (distance) C4'-P energy: -45.889 bonds (distance) P-C4' energy: -54.203 flat angles C4'-P-C4' energy: -51.424 flat angles P-C4'-P energy: -35.257 tors. eta vs tors. theta energy: -50.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -739.776943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.776943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.776943 (E_RNA) where: Base-Base interactions energy: -489.903 where: short stacking energy: -228.629 Base-Backbone interact. energy: -0.202 local terms energy: -249.672007 where: bonds (distance) C4'-P energy: -40.480 bonds (distance) P-C4' energy: -56.675 flat angles C4'-P-C4' energy: -56.942 flat angles P-C4'-P energy: -34.468 tors. eta vs tors. theta energy: -61.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -651.504652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.504652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.504652 (E_RNA) where: Base-Base interactions energy: -407.090 where: short stacking energy: -202.968 Base-Backbone interact. energy: -1.295 local terms energy: -243.119660 where: bonds (distance) C4'-P energy: -53.230 bonds (distance) P-C4' energy: -48.427 flat angles C4'-P-C4' energy: -52.891 flat angles P-C4'-P energy: -29.143 tors. eta vs tors. theta energy: -59.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -640.941416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.941416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.941416 (E_RNA) where: Base-Base interactions energy: -404.346 where: short stacking energy: -177.090 Base-Backbone interact. energy: -1.636 local terms energy: -234.959456 where: bonds (distance) C4'-P energy: -47.931 bonds (distance) P-C4' energy: -56.328 flat angles C4'-P-C4' energy: -53.188 flat angles P-C4'-P energy: -26.333 tors. eta vs tors. theta energy: -51.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -525.471877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.471877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.471877 (E_RNA) where: Base-Base interactions energy: -313.983 where: short stacking energy: -157.587 Base-Backbone interact. energy: 0.155 local terms energy: -211.643816 where: bonds (distance) C4'-P energy: -52.863 bonds (distance) P-C4' energy: -49.425 flat angles C4'-P-C4' energy: -47.343 flat angles P-C4'-P energy: -32.134 tors. eta vs tors. theta energy: -29.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -547.507302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.507302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.507302 (E_RNA) where: Base-Base interactions energy: -339.756 where: short stacking energy: -154.878 Base-Backbone interact. energy: 0.307 local terms energy: -208.058720 where: bonds (distance) C4'-P energy: -53.093 bonds (distance) P-C4' energy: -50.017 flat angles C4'-P-C4' energy: -43.944 flat angles P-C4'-P energy: -29.534 tors. eta vs tors. theta energy: -31.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -453.684462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.684462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.684462 (E_RNA) where: Base-Base interactions energy: -258.370 where: short stacking energy: -119.185 Base-Backbone interact. energy: -0.440 local terms energy: -194.874569 where: bonds (distance) C4'-P energy: -49.341 bonds (distance) P-C4' energy: -47.526 flat angles C4'-P-C4' energy: -41.997 flat angles P-C4'-P energy: -33.428 tors. eta vs tors. theta energy: -22.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -399.574658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.574658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.574658 (E_RNA) where: Base-Base interactions energy: -220.410 where: short stacking energy: -118.466 Base-Backbone interact. energy: -0.856 local terms energy: -178.308067 where: bonds (distance) C4'-P energy: -45.362 bonds (distance) P-C4' energy: -52.059 flat angles C4'-P-C4' energy: -43.805 flat angles P-C4'-P energy: -23.307 tors. eta vs tors. theta energy: -13.775 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: 4 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -245.816708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.816708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.816708 (E_RNA) where: Base-Base interactions energy: -91.789 where: short stacking energy: -84.989 Base-Backbone interact. energy: 1.490 local terms energy: -155.517962 where: bonds (distance) C4'-P energy: -36.275 bonds (distance) P-C4' energy: -43.002 flat angles C4'-P-C4' energy: -39.440 flat angles P-C4'-P energy: -29.711 tors. eta vs tors. theta energy: -7.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -277.779764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.779764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.779764 (E_RNA) where: Base-Base interactions energy: -126.372 where: short stacking energy: -69.667 Base-Backbone interact. energy: -0.858 local terms energy: -150.549395 where: bonds (distance) C4'-P energy: -43.373 bonds (distance) P-C4' energy: -46.036 flat angles C4'-P-C4' energy: -41.565 flat angles P-C4'-P energy: -20.131 tors. eta vs tors. theta energy: 0.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -747.965877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.965877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.965877 (E_RNA) where: Base-Base interactions energy: -502.928 where: short stacking energy: -210.359 Base-Backbone interact. energy: 2.284 local terms energy: -247.321441 where: bonds (distance) C4'-P energy: -50.675 bonds (distance) P-C4' energy: -50.550 flat angles C4'-P-C4' energy: -57.727 flat angles P-C4'-P energy: -38.715 tors. eta vs tors. theta energy: -49.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -728.096098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.096098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.096098 (E_RNA) where: Base-Base interactions energy: -488.853 where: short stacking energy: -231.935 Base-Backbone interact. energy: 0.575 local terms energy: -239.818325 where: bonds (distance) C4'-P energy: -48.256 bonds (distance) P-C4' energy: -40.305 flat angles C4'-P-C4' energy: -53.598 flat angles P-C4'-P energy: -42.104 tors. eta vs tors. theta energy: -55.555 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: 2 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -667.869638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.869638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.869638 (E_RNA) where: Base-Base interactions energy: -429.523 where: short stacking energy: -193.183 Base-Backbone interact. energy: -0.647 local terms energy: -237.698818 where: bonds (distance) C4'-P energy: -46.427 bonds (distance) P-C4' energy: -49.593 flat angles C4'-P-C4' energy: -56.389 flat angles P-C4'-P energy: -36.670 tors. eta vs tors. theta energy: -48.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -611.455699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.455699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.455699 (E_RNA) where: Base-Base interactions energy: -377.705 where: short stacking energy: -190.095 Base-Backbone interact. energy: 0.197 local terms energy: -233.948194 where: bonds (distance) C4'-P energy: -56.248 bonds (distance) P-C4' energy: -52.163 flat angles C4'-P-C4' energy: -45.937 flat angles P-C4'-P energy: -35.265 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: 5, replica: 8 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -625.163339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.163339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.163339 (E_RNA) where: Base-Base interactions energy: -401.319 where: short stacking energy: -173.444 Base-Backbone interact. energy: -0.584 local terms energy: -223.260092 where: bonds (distance) C4'-P energy: -50.129 bonds (distance) P-C4' energy: -49.748 flat angles C4'-P-C4' energy: -43.053 flat angles P-C4'-P energy: -31.818 tors. eta vs tors. theta energy: -48.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -538.178946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.178946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.178946 (E_RNA) where: Base-Base interactions energy: -341.396 where: short stacking energy: -171.175 Base-Backbone interact. energy: 0.997 local terms energy: -197.780223 where: bonds (distance) C4'-P energy: -52.081 bonds (distance) P-C4' energy: -43.587 flat angles C4'-P-C4' energy: -44.849 flat angles P-C4'-P energy: -27.840 tors. eta vs tors. theta energy: -29.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -468.181636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.181636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.181636 (E_RNA) where: Base-Base interactions energy: -270.300 where: short stacking energy: -116.215 Base-Backbone interact. energy: -0.837 local terms energy: -197.045290 where: bonds (distance) C4'-P energy: -44.962 bonds (distance) P-C4' energy: -47.365 flat angles C4'-P-C4' energy: -50.692 flat angles P-C4'-P energy: -32.191 tors. eta vs tors. theta energy: -21.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -385.545766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.545766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.545766 (E_RNA) where: Base-Base interactions energy: -213.444 where: short stacking energy: -114.235 Base-Backbone interact. energy: -1.987 local terms energy: -170.114817 where: bonds (distance) C4'-P energy: -44.516 bonds (distance) P-C4' energy: -39.104 flat angles C4'-P-C4' energy: -40.437 flat angles P-C4'-P energy: -26.681 tors. eta vs tors. theta energy: -19.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -282.666164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.666164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.666164 (E_RNA) where: Base-Base interactions energy: -113.574 where: short stacking energy: -71.042 Base-Backbone interact. energy: -0.093 local terms energy: -168.999139 where: bonds (distance) C4'-P energy: -48.219 bonds (distance) P-C4' energy: -47.933 flat angles C4'-P-C4' energy: -53.869 flat angles P-C4'-P energy: -20.243 tors. eta vs tors. theta energy: 1.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -249.449361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.449361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.449361 (E_RNA) where: Base-Base interactions energy: -100.108 where: short stacking energy: -72.810 Base-Backbone interact. energy: -0.745 local terms energy: -148.596358 where: bonds (distance) C4'-P energy: -45.464 bonds (distance) P-C4' energy: -37.331 flat angles C4'-P-C4' energy: -48.368 flat angles P-C4'-P energy: -21.551 tors. eta vs tors. theta energy: 4.117 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: 1, replica: 7 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -761.455644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.455644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.455644 (E_RNA) where: Base-Base interactions energy: -511.728 where: short stacking energy: -213.938 Base-Backbone interact. energy: 1.455 local terms energy: -251.182226 where: bonds (distance) C4'-P energy: -54.946 bonds (distance) P-C4' energy: -57.850 flat angles C4'-P-C4' energy: -52.043 flat angles P-C4'-P energy: -34.755 tors. eta vs tors. theta energy: -51.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -712.415983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.415983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.415983 (E_RNA) where: Base-Base interactions energy: -478.401 where: short stacking energy: -221.017 Base-Backbone interact. energy: -0.463 local terms energy: -233.551948 where: bonds (distance) C4'-P energy: -41.725 bonds (distance) P-C4' energy: -60.027 flat angles C4'-P-C4' energy: -51.136 flat angles P-C4'-P energy: -30.485 tors. eta vs tors. theta energy: -50.179 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: 3, replica: 2 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -672.720893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.720893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.720893 (E_RNA) where: Base-Base interactions energy: -435.005 where: short stacking energy: -201.764 Base-Backbone interact. energy: 1.309 local terms energy: -239.024749 where: bonds (distance) C4'-P energy: -50.381 bonds (distance) P-C4' energy: -46.849 flat angles C4'-P-C4' energy: -54.254 flat angles P-C4'-P energy: -38.347 tors. eta vs tors. theta energy: -49.194 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: 8 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -621.636465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.636465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.636465 (E_RNA) where: Base-Base interactions energy: -382.666 where: short stacking energy: -196.645 Base-Backbone interact. energy: -0.436 local terms energy: -238.534340 where: bonds (distance) C4'-P energy: -43.074 bonds (distance) P-C4' energy: -53.141 flat angles C4'-P-C4' energy: -57.622 flat angles P-C4'-P energy: -34.488 tors. eta vs tors. theta energy: -50.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -581.520666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.520666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.520666 (E_RNA) where: Base-Base interactions energy: -361.010 where: short stacking energy: -170.993 Base-Backbone interact. energy: 6.311 local terms energy: -226.822352 where: bonds (distance) C4'-P energy: -46.198 bonds (distance) P-C4' energy: -52.921 flat angles C4'-P-C4' energy: -52.756 flat angles P-C4'-P energy: -36.113 tors. eta vs tors. theta energy: -38.836 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: 6, replica: 5 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -519.406886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.406886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.406886 (E_RNA) where: Base-Base interactions energy: -320.875 where: short stacking energy: -165.843 Base-Backbone interact. energy: 0.315 local terms energy: -198.846697 where: bonds (distance) C4'-P energy: -43.064 bonds (distance) P-C4' energy: -46.823 flat angles C4'-P-C4' energy: -48.852 flat angles P-C4'-P energy: -20.979 tors. eta vs tors. theta energy: -39.129 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: 7, replica: 6 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -476.297125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.297125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.297125 (E_RNA) where: Base-Base interactions energy: -266.442 where: short stacking energy: -137.292 Base-Backbone interact. energy: 1.478 local terms energy: -211.334073 where: bonds (distance) C4'-P energy: -51.467 bonds (distance) P-C4' energy: -50.349 flat angles C4'-P-C4' energy: -52.373 flat angles P-C4'-P energy: -33.052 tors. eta vs tors. theta energy: -24.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -399.648723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.648723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.648723 (E_RNA) where: Base-Base interactions energy: -229.155 where: short stacking energy: -110.544 Base-Backbone interact. energy: -0.546 local terms energy: -169.948000 where: bonds (distance) C4'-P energy: -44.248 bonds (distance) P-C4' energy: -39.990 flat angles C4'-P-C4' energy: -49.851 flat angles P-C4'-P energy: -26.472 tors. eta vs tors. theta energy: -9.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -306.810887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.810887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.810887 (E_RNA) where: Base-Base interactions energy: -150.426 where: short stacking energy: -91.092 Base-Backbone interact. energy: -2.187 local terms energy: -154.198575 where: bonds (distance) C4'-P energy: -42.636 bonds (distance) P-C4' energy: -50.383 flat angles C4'-P-C4' energy: -32.619 flat angles P-C4'-P energy: -26.482 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: 4 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -228.617859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.617859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.617859 (E_RNA) where: Base-Base interactions energy: -86.905 where: short stacking energy: -65.015 Base-Backbone interact. energy: -2.223 local terms energy: -139.490422 where: bonds (distance) C4'-P energy: -43.253 bonds (distance) P-C4' energy: -37.321 flat angles C4'-P-C4' energy: -34.406 flat angles P-C4'-P energy: -22.854 tors. eta vs tors. theta energy: -1.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -752.987545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.987545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.987545 (E_RNA) where: Base-Base interactions energy: -502.153 where: short stacking energy: -214.013 Base-Backbone interact. energy: 1.786 local terms energy: -252.620749 where: bonds (distance) C4'-P energy: -51.633 bonds (distance) P-C4' energy: -55.380 flat angles C4'-P-C4' energy: -60.294 flat angles P-C4'-P energy: -37.085 tors. eta vs tors. theta energy: -48.230 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: 2, replica: 3 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -704.311662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.311662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.311662 (E_RNA) where: Base-Base interactions energy: -459.829 where: short stacking energy: -214.825 Base-Backbone interact. energy: -1.480 local terms energy: -243.003553 where: bonds (distance) C4'-P energy: -51.757 bonds (distance) P-C4' energy: -46.159 flat angles C4'-P-C4' energy: -58.415 flat angles P-C4'-P energy: -36.311 tors. eta vs tors. theta energy: -50.362 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: 3, replica: 2 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -652.854043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.854043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.854043 (E_RNA) where: Base-Base interactions energy: -415.482 where: short stacking energy: -218.530 Base-Backbone interact. energy: -0.126 local terms energy: -237.245498 where: bonds (distance) C4'-P energy: -46.462 bonds (distance) P-C4' energy: -51.174 flat angles C4'-P-C4' energy: -50.431 flat angles P-C4'-P energy: -38.535 tors. eta vs tors. theta energy: -50.644 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: 22 Temperature: 1.050000 Total energy: -669.298666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.298666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.298666 (E_RNA) where: Base-Base interactions energy: -427.739 where: short stacking energy: -215.772 Base-Backbone interact. energy: 1.411 local terms energy: -242.971399 where: bonds (distance) C4'-P energy: -49.794 bonds (distance) P-C4' energy: -53.081 flat angles C4'-P-C4' energy: -51.233 flat angles P-C4'-P energy: -29.267 tors. eta vs tors. theta energy: -59.596 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: 1 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -571.191315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.191315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.191315 (E_RNA) where: Base-Base interactions energy: -365.939 where: short stacking energy: -176.810 Base-Backbone interact. energy: -1.570 local terms energy: -203.681535 where: bonds (distance) C4'-P energy: -34.691 bonds (distance) P-C4' energy: -44.261 flat angles C4'-P-C4' energy: -46.902 flat angles P-C4'-P energy: -33.577 tors. eta vs tors. theta energy: -44.250 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: 22 Temperature: 1.150000 Total energy: -543.509327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.509327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.509327 (E_RNA) where: Base-Base interactions energy: -328.441 where: short stacking energy: -168.330 Base-Backbone interact. energy: -0.351 local terms energy: -214.717277 where: bonds (distance) C4'-P energy: -47.026 bonds (distance) P-C4' energy: -46.199 flat angles C4'-P-C4' energy: -48.880 flat angles P-C4'-P energy: -28.927 tors. eta vs tors. theta energy: -43.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -501.512338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.512338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.512338 (E_RNA) where: Base-Base interactions energy: -321.993 where: short stacking energy: -142.873 Base-Backbone interact. energy: -1.282 local terms energy: -178.236717 where: bonds (distance) C4'-P energy: -47.186 bonds (distance) P-C4' energy: -41.168 flat angles C4'-P-C4' energy: -40.625 flat angles P-C4'-P energy: -24.494 tors. eta vs tors. theta energy: -24.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -366.311222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.311222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.311222 (E_RNA) where: Base-Base interactions energy: -172.933 where: short stacking energy: -123.649 Base-Backbone interact. energy: 1.123 local terms energy: -194.501001 where: bonds (distance) C4'-P energy: -48.648 bonds (distance) P-C4' energy: -44.185 flat angles C4'-P-C4' energy: -41.318 flat angles P-C4'-P energy: -36.505 tors. eta vs tors. theta energy: -23.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -258.250624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.250624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.250624 (E_RNA) where: Base-Base interactions energy: -96.928 where: short stacking energy: -86.519 Base-Backbone interact. energy: 0.060 local terms energy: -161.382750 where: bonds (distance) C4'-P energy: -44.269 bonds (distance) P-C4' energy: -45.115 flat angles C4'-P-C4' energy: -35.212 flat angles P-C4'-P energy: -30.829 tors. eta vs tors. theta energy: -5.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -285.121926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.121926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.121926 (E_RNA) where: Base-Base interactions energy: -135.650 where: short stacking energy: -85.038 Base-Backbone interact. energy: 0.114 local terms energy: -149.586035 where: bonds (distance) C4'-P energy: -43.364 bonds (distance) P-C4' energy: -40.780 flat angles C4'-P-C4' energy: -34.869 flat angles P-C4'-P energy: -17.032 tors. eta vs tors. theta energy: -13.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -753.347861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.347861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.347861 (E_RNA) where: Base-Base interactions energy: -506.951 where: short stacking energy: -219.323 Base-Backbone interact. energy: -1.055 local terms energy: -245.342453 where: bonds (distance) C4'-P energy: -52.611 bonds (distance) P-C4' energy: -47.780 flat angles C4'-P-C4' energy: -55.321 flat angles P-C4'-P energy: -38.607 tors. eta vs tors. theta energy: -51.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -706.007638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.007638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.007638 (E_RNA) where: Base-Base interactions energy: -458.567 where: short stacking energy: -192.379 Base-Backbone interact. energy: -1.204 local terms energy: -246.236102 where: bonds (distance) C4'-P energy: -46.564 bonds (distance) P-C4' energy: -56.347 flat angles C4'-P-C4' energy: -55.209 flat angles P-C4'-P energy: -35.732 tors. eta vs tors. theta energy: -52.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -672.473005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.473005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.473005 (E_RNA) where: Base-Base interactions energy: -442.929 where: short stacking energy: -218.753 Base-Backbone interact. energy: 1.381 local terms energy: -230.924452 where: bonds (distance) C4'-P energy: -40.962 bonds (distance) P-C4' energy: -50.032 flat angles C4'-P-C4' energy: -56.278 flat angles P-C4'-P energy: -29.061 tors. eta vs tors. theta energy: -54.591 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: 23 Temperature: 1.050000 Total energy: -644.388427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.388427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.388427 (E_RNA) where: Base-Base interactions energy: -407.247 where: short stacking energy: -210.793 Base-Backbone interact. energy: -1.869 local terms energy: -235.273083 where: bonds (distance) C4'-P energy: -35.304 bonds (distance) P-C4' energy: -49.995 flat angles C4'-P-C4' energy: -53.139 flat angles P-C4'-P energy: -37.137 tors. eta vs tors. theta energy: -59.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -570.237094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.237094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.237094 (E_RNA) where: Base-Base interactions energy: -376.103 where: short stacking energy: -163.492 Base-Backbone interact. energy: -0.946 local terms energy: -193.188178 where: bonds (distance) C4'-P energy: -41.938 bonds (distance) P-C4' energy: -43.822 flat angles C4'-P-C4' energy: -46.177 flat angles P-C4'-P energy: -26.188 tors. eta vs tors. theta energy: -35.062 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: 6, replica: 5 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -574.218063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.218063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.218063 (E_RNA) where: Base-Base interactions energy: -377.637 where: short stacking energy: -182.549 Base-Backbone interact. energy: -0.155 local terms energy: -196.425800 where: bonds (distance) C4'-P energy: -35.491 bonds (distance) P-C4' energy: -41.994 flat angles C4'-P-C4' energy: -45.142 flat angles P-C4'-P energy: -32.606 tors. eta vs tors. theta energy: -41.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -563.450645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.450645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.450645 (E_RNA) where: Base-Base interactions energy: -368.927 where: short stacking energy: -176.054 Base-Backbone interact. energy: 1.383 local terms energy: -195.906045 where: bonds (distance) C4'-P energy: -39.220 bonds (distance) P-C4' energy: -35.185 flat angles C4'-P-C4' energy: -47.009 flat angles P-C4'-P energy: -26.549 tors. eta vs tors. theta energy: -47.944 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: 10 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -351.150302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.150302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.150302 (E_RNA) where: Base-Base interactions energy: -166.641 where: short stacking energy: -114.142 Base-Backbone interact. energy: -0.239 local terms energy: -184.269767 where: bonds (distance) C4'-P energy: -40.715 bonds (distance) P-C4' energy: -47.558 flat angles C4'-P-C4' energy: -44.770 flat angles P-C4'-P energy: -32.972 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: 9, replica: 4 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -243.689862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.689862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.689862 (E_RNA) where: Base-Base interactions energy: -97.713 where: short stacking energy: -71.480 Base-Backbone interact. energy: -1.669 local terms energy: -144.308716 where: bonds (distance) C4'-P energy: -48.565 bonds (distance) P-C4' energy: -40.795 flat angles C4'-P-C4' energy: -32.337 flat angles P-C4'-P energy: -25.159 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: 9 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -287.615921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.615921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.615921 (E_RNA) where: Base-Base interactions energy: -124.265 where: short stacking energy: -87.139 Base-Backbone interact. energy: -0.136 local terms energy: -163.215466 where: bonds (distance) C4'-P energy: -38.399 bonds (distance) P-C4' energy: -47.914 flat angles C4'-P-C4' energy: -45.789 flat angles P-C4'-P energy: -30.247 tors. eta vs tors. theta energy: -0.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -785.481445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.481445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.481445 (E_RNA) where: Base-Base interactions energy: -539.489 where: short stacking energy: -223.315 Base-Backbone interact. energy: 1.737 local terms energy: -247.729798 where: bonds (distance) C4'-P energy: -47.011 bonds (distance) P-C4' energy: -51.132 flat angles C4'-P-C4' energy: -51.827 flat angles P-C4'-P energy: -40.877 tors. eta vs tors. theta energy: -56.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -698.734649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.734649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.734649 (E_RNA) where: Base-Base interactions energy: -448.530 where: short stacking energy: -200.038 Base-Backbone interact. energy: -1.436 local terms energy: -248.768283 where: bonds (distance) C4'-P energy: -52.818 bonds (distance) P-C4' energy: -55.533 flat angles C4'-P-C4' energy: -57.012 flat angles P-C4'-P energy: -33.751 tors. eta vs tors. theta energy: -49.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -695.934252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.934252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.934252 (E_RNA) where: Base-Base interactions energy: -435.681 where: short stacking energy: -227.484 Base-Backbone interact. energy: -1.926 local terms energy: -258.327425 where: bonds (distance) C4'-P energy: -52.703 bonds (distance) P-C4' energy: -52.195 flat angles C4'-P-C4' energy: -53.214 flat angles P-C4'-P energy: -36.666 tors. eta vs tors. theta energy: -63.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -655.341651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.341651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.341651 (E_RNA) where: Base-Base interactions energy: -416.864 where: short stacking energy: -200.647 Base-Backbone interact. energy: 1.095 local terms energy: -239.572971 where: bonds (distance) C4'-P energy: -46.277 bonds (distance) P-C4' energy: -55.802 flat angles C4'-P-C4' energy: -50.654 flat angles P-C4'-P energy: -32.450 tors. eta vs tors. theta energy: -54.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -592.006965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.006965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.006965 (E_RNA) where: Base-Base interactions energy: -379.195 where: short stacking energy: -185.554 Base-Backbone interact. energy: -1.004 local terms energy: -211.807746 where: bonds (distance) C4'-P energy: -46.705 bonds (distance) P-C4' energy: -47.392 flat angles C4'-P-C4' energy: -39.938 flat angles P-C4'-P energy: -23.907 tors. eta vs tors. theta energy: -53.867 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: 1 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -599.312829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.312829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.312829 (E_RNA) where: Base-Base interactions energy: -382.238 where: short stacking energy: -165.374 Base-Backbone interact. energy: 1.245 local terms energy: -218.320134 where: bonds (distance) C4'-P energy: -49.637 bonds (distance) P-C4' energy: -44.469 flat angles C4'-P-C4' energy: -50.787 flat angles P-C4'-P energy: -33.128 tors. eta vs tors. theta energy: -40.299 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: 6 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -548.987540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.987540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.987540 (E_RNA) where: Base-Base interactions energy: -340.252 where: short stacking energy: -165.472 Base-Backbone interact. energy: 0.785 local terms energy: -209.520799 where: bonds (distance) C4'-P energy: -45.656 bonds (distance) P-C4' energy: -43.199 flat angles C4'-P-C4' energy: -60.294 flat angles P-C4'-P energy: -20.224 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: 8, replica: 10 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -400.128950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.128950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.128950 (E_RNA) where: Base-Base interactions energy: -202.658 where: short stacking energy: -135.223 Base-Backbone interact. energy: -1.120 local terms energy: -196.351359 where: bonds (distance) C4'-P energy: -45.760 bonds (distance) P-C4' energy: -38.465 flat angles C4'-P-C4' energy: -57.857 flat angles P-C4'-P energy: -28.150 tors. eta vs tors. theta energy: -26.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -277.076069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.076069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.076069 (E_RNA) where: Base-Base interactions energy: -139.755 where: short stacking energy: -85.860 Base-Backbone interact. energy: -0.966 local terms energy: -136.355069 where: bonds (distance) C4'-P energy: -47.653 bonds (distance) P-C4' energy: -43.170 flat angles C4'-P-C4' energy: -44.853 flat angles P-C4'-P energy: -4.677 tors. eta vs tors. theta energy: 3.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -219.840850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.840850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.840850 (E_RNA) where: Base-Base interactions energy: -75.933 where: short stacking energy: -62.881 Base-Backbone interact. energy: -0.131 local terms energy: -143.776283 where: bonds (distance) C4'-P energy: -45.743 bonds (distance) P-C4' energy: -46.381 flat angles C4'-P-C4' energy: -37.340 flat angles P-C4'-P energy: -22.475 tors. eta vs tors. theta energy: 8.163 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: 7 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -795.906030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.906030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.906030 (E_RNA) where: Base-Base interactions energy: -534.061 where: short stacking energy: -226.710 Base-Backbone interact. energy: -0.398 local terms energy: -261.447390 where: bonds (distance) C4'-P energy: -53.055 bonds (distance) P-C4' energy: -51.026 flat angles C4'-P-C4' energy: -59.450 flat angles P-C4'-P energy: -39.640 tors. eta vs tors. theta energy: -58.277 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: 2 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -695.855499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.855499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.855499 (E_RNA) where: Base-Base interactions energy: -453.832 where: short stacking energy: -218.216 Base-Backbone interact. energy: -1.682 local terms energy: -240.341391 where: bonds (distance) C4'-P energy: -51.438 bonds (distance) P-C4' energy: -45.123 flat angles C4'-P-C4' energy: -56.114 flat angles P-C4'-P energy: -38.126 tors. eta vs tors. theta energy: -49.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -685.195677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.195677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.195677 (E_RNA) where: Base-Base interactions energy: -447.347 where: short stacking energy: -202.623 Base-Backbone interact. energy: 0.286 local terms energy: -238.135457 where: bonds (distance) C4'-P energy: -48.347 bonds (distance) P-C4' energy: -48.925 flat angles C4'-P-C4' energy: -56.379 flat angles P-C4'-P energy: -28.036 tors. eta vs tors. theta energy: -56.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -668.784261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.784261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.784261 (E_RNA) where: Base-Base interactions energy: -420.473 where: short stacking energy: -201.123 Base-Backbone interact. energy: -0.830 local terms energy: -247.480948 where: bonds (distance) C4'-P energy: -51.558 bonds (distance) P-C4' energy: -45.223 flat angles C4'-P-C4' energy: -59.329 flat angles P-C4'-P energy: -36.739 tors. eta vs tors. theta energy: -54.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -591.678382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.678382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.678382 (E_RNA) where: Base-Base interactions energy: -371.254 where: short stacking energy: -183.623 Base-Backbone interact. energy: 0.100 local terms energy: -220.524769 where: bonds (distance) C4'-P energy: -47.010 bonds (distance) P-C4' energy: -47.444 flat angles C4'-P-C4' energy: -44.199 flat angles P-C4'-P energy: -38.588 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: 6, replica: 6 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -583.185261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.185261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.185261 (E_RNA) where: Base-Base interactions energy: -362.947 where: short stacking energy: -171.397 Base-Backbone interact. energy: -0.262 local terms energy: -219.975993 where: bonds (distance) C4'-P energy: -50.256 bonds (distance) P-C4' energy: -46.000 flat angles C4'-P-C4' energy: -49.141 flat angles P-C4'-P energy: -34.741 tors. eta vs tors. theta energy: -39.839 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: 1 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -569.728476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.728476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.728476 (E_RNA) where: Base-Base interactions energy: -347.584 where: short stacking energy: -161.126 Base-Backbone interact. energy: -1.222 local terms energy: -220.922403 where: bonds (distance) C4'-P energy: -47.977 bonds (distance) P-C4' energy: -45.344 flat angles C4'-P-C4' energy: -51.263 flat angles P-C4'-P energy: -32.775 tors. eta vs tors. theta energy: -43.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -310.819834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.819834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.819834 (E_RNA) where: Base-Base interactions energy: -140.826 where: short stacking energy: -97.152 Base-Backbone interact. energy: 0.371 local terms energy: -170.364378 where: bonds (distance) C4'-P energy: -47.519 bonds (distance) P-C4' energy: -48.548 flat angles C4'-P-C4' energy: -43.313 flat angles P-C4'-P energy: -27.607 tors. eta vs tors. theta energy: -3.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -289.257401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.257401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.257401 (E_RNA) where: Base-Base interactions energy: -121.779 where: short stacking energy: -86.125 Base-Backbone interact. energy: 1.496 local terms energy: -168.975141 where: bonds (distance) C4'-P energy: -44.340 bonds (distance) P-C4' energy: -50.602 flat angles C4'-P-C4' energy: -43.935 flat angles P-C4'-P energy: -21.487 tors. eta vs tors. theta energy: -8.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -213.461936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.461936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.461936 (E_RNA) where: Base-Base interactions energy: -58.622 where: short stacking energy: -53.178 Base-Backbone interact. energy: -0.603 local terms energy: -154.236350 where: bonds (distance) C4'-P energy: -49.891 bonds (distance) P-C4' energy: -52.221 flat angles C4'-P-C4' energy: -30.073 flat angles P-C4'-P energy: -24.735 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: 1, replica: 7 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -787.579750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.579750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.579750 (E_RNA) where: Base-Base interactions energy: -544.471 where: short stacking energy: -216.919 Base-Backbone interact. energy: -2.722 local terms energy: -240.387462 where: bonds (distance) C4'-P energy: -49.729 bonds (distance) P-C4' energy: -43.823 flat angles C4'-P-C4' energy: -56.718 flat angles P-C4'-P energy: -36.263 tors. eta vs tors. theta energy: -53.854 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: 2, replica: 2 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -688.920560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.920560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.920560 (E_RNA) where: Base-Base interactions energy: -454.597 where: short stacking energy: -217.338 Base-Backbone interact. energy: 0.378 local terms energy: -234.701440 where: bonds (distance) C4'-P energy: -46.146 bonds (distance) P-C4' energy: -42.156 flat angles C4'-P-C4' energy: -55.545 flat angles P-C4'-P energy: -31.088 tors. eta vs tors. theta energy: -59.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -712.472078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.472078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.472078 (E_RNA) where: Base-Base interactions energy: -469.636 where: short stacking energy: -214.734 Base-Backbone interact. energy: 0.954 local terms energy: -243.789745 where: bonds (distance) C4'-P energy: -56.306 bonds (distance) P-C4' energy: -45.172 flat angles C4'-P-C4' energy: -52.671 flat angles P-C4'-P energy: -35.979 tors. eta vs tors. theta energy: -53.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -680.465184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.465184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.465184 (E_RNA) where: Base-Base interactions energy: -469.444 where: short stacking energy: -204.572 Base-Backbone interact. energy: 2.279 local terms energy: -213.299944 where: bonds (distance) C4'-P energy: -34.418 bonds (distance) P-C4' energy: -49.770 flat angles C4'-P-C4' energy: -49.002 flat angles P-C4'-P energy: -27.666 tors. eta vs tors. theta energy: -52.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -606.542762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.542762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.542762 (E_RNA) where: Base-Base interactions energy: -385.891 where: short stacking energy: -183.340 Base-Backbone interact. energy: -0.580 local terms energy: -220.071697 where: bonds (distance) C4'-P energy: -50.826 bonds (distance) P-C4' energy: -49.626 flat angles C4'-P-C4' energy: -43.578 flat angles P-C4'-P energy: -32.245 tors. eta vs tors. theta energy: -43.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -561.851380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.851380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.851380 (E_RNA) where: Base-Base interactions energy: -339.053 where: short stacking energy: -178.463 Base-Backbone interact. energy: -0.803 local terms energy: -221.995213 where: bonds (distance) C4'-P energy: -47.457 bonds (distance) P-C4' energy: -55.033 flat angles C4'-P-C4' energy: -43.985 flat angles P-C4'-P energy: -31.931 tors. eta vs tors. theta energy: -43.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -611.005872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.005872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.005872 (E_RNA) where: Base-Base interactions energy: -403.651 where: short stacking energy: -167.926 Base-Backbone interact. energy: 0.858 local terms energy: -208.211997 where: bonds (distance) C4'-P energy: -52.886 bonds (distance) P-C4' energy: -46.668 flat angles C4'-P-C4' energy: -43.772 flat angles P-C4'-P energy: -25.947 tors. eta vs tors. theta energy: -38.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -323.445072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.445072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.445072 (E_RNA) where: Base-Base interactions energy: -150.841 where: short stacking energy: -84.570 Base-Backbone interact. energy: 0.269 local terms energy: -172.873089 where: bonds (distance) C4'-P energy: -49.475 bonds (distance) P-C4' energy: -54.221 flat angles C4'-P-C4' energy: -42.430 flat angles P-C4'-P energy: -23.611 tors. eta vs tors. theta energy: -3.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -276.289489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.289489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.289489 (E_RNA) where: Base-Base interactions energy: -120.333 where: short stacking energy: -82.305 Base-Backbone interact. energy: -1.540 local terms energy: -154.415836 where: bonds (distance) C4'-P energy: -38.732 bonds (distance) P-C4' energy: -45.607 flat angles C4'-P-C4' energy: -45.085 flat angles P-C4'-P energy: -26.667 tors. eta vs tors. theta energy: 1.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -243.320747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.320747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.320747 (E_RNA) where: Base-Base interactions energy: -82.950 where: short stacking energy: -82.090 Base-Backbone interact. energy: -0.523 local terms energy: -159.847944 where: bonds (distance) C4'-P energy: -46.906 bonds (distance) P-C4' energy: -41.762 flat angles C4'-P-C4' energy: -42.428 flat angles P-C4'-P energy: -20.386 tors. eta vs tors. theta energy: -8.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -810.369417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.369417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.369417 (E_RNA) where: Base-Base interactions energy: -544.642 where: short stacking energy: -230.061 Base-Backbone interact. energy: -1.362 local terms energy: -264.366182 where: bonds (distance) C4'-P energy: -53.112 bonds (distance) P-C4' energy: -51.451 flat angles C4'-P-C4' energy: -59.055 flat angles P-C4'-P energy: -39.361 tors. eta vs tors. theta energy: -61.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -721.359356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.359356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.359356 (E_RNA) where: Base-Base interactions energy: -467.094 where: short stacking energy: -223.848 Base-Backbone interact. energy: -1.967 local terms energy: -252.297641 where: bonds (distance) C4'-P energy: -50.813 bonds (distance) P-C4' energy: -52.081 flat angles C4'-P-C4' energy: -52.178 flat angles P-C4'-P energy: -38.013 tors. eta vs tors. theta energy: -59.212 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: 2 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -674.758007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.758007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.758007 (E_RNA) where: Base-Base interactions energy: -433.455 where: short stacking energy: -208.484 Base-Backbone interact. energy: -2.236 local terms energy: -239.066699 where: bonds (distance) C4'-P energy: -54.434 bonds (distance) P-C4' energy: -43.999 flat angles C4'-P-C4' energy: -49.132 flat angles P-C4'-P energy: -36.725 tors. eta vs tors. theta energy: -54.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -693.371728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.371728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.371728 (E_RNA) where: Base-Base interactions energy: -449.604 where: short stacking energy: -192.231 Base-Backbone interact. energy: -0.979 local terms energy: -242.788276 where: bonds (distance) C4'-P energy: -44.133 bonds (distance) P-C4' energy: -54.606 flat angles C4'-P-C4' energy: -55.368 flat angles P-C4'-P energy: -37.325 tors. eta vs tors. theta energy: -51.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -615.556910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.556910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.556910 (E_RNA) where: Base-Base interactions energy: -391.587 where: short stacking energy: -191.259 Base-Backbone interact. energy: -1.007 local terms energy: -222.962340 where: bonds (distance) C4'-P energy: -30.113 bonds (distance) P-C4' energy: -59.735 flat angles C4'-P-C4' energy: -50.295 flat angles P-C4'-P energy: -34.883 tors. eta vs tors. theta energy: -47.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -609.956343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.956343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.956343 (E_RNA) where: Base-Base interactions energy: -388.533 where: short stacking energy: -178.219 Base-Backbone interact. energy: -0.818 local terms energy: -220.605895 where: bonds (distance) C4'-P energy: -39.474 bonds (distance) P-C4' energy: -49.493 flat angles C4'-P-C4' energy: -52.310 flat angles P-C4'-P energy: -36.916 tors. eta vs tors. theta energy: -42.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -516.852525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.852525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.852525 (E_RNA) where: Base-Base interactions energy: -340.399 where: short stacking energy: -170.832 Base-Backbone interact. energy: 2.351 local terms energy: -178.803952 where: bonds (distance) C4'-P energy: -46.444 bonds (distance) P-C4' energy: -39.094 flat angles C4'-P-C4' energy: -34.742 flat angles P-C4'-P energy: -25.394 tors. eta vs tors. theta energy: -33.130 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: 10 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -305.703400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.703400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.703400 (E_RNA) where: Base-Base interactions energy: -138.690 where: short stacking energy: -88.140 Base-Backbone interact. energy: -0.949 local terms energy: -166.064174 where: bonds (distance) C4'-P energy: -44.062 bonds (distance) P-C4' energy: -37.140 flat angles C4'-P-C4' energy: -41.786 flat angles P-C4'-P energy: -33.205 tors. eta vs tors. theta energy: -9.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -319.750782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.750782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.750782 (E_RNA) where: Base-Base interactions energy: -152.798 where: short stacking energy: -88.953 Base-Backbone interact. energy: -0.137 local terms energy: -166.815281 where: bonds (distance) C4'-P energy: -51.419 bonds (distance) P-C4' energy: -49.499 flat angles C4'-P-C4' energy: -33.491 flat angles P-C4'-P energy: -25.387 tors. eta vs tors. theta energy: -7.019 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: 4 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -212.241216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.241216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.241216 (E_RNA) where: Base-Base interactions energy: -69.451 where: short stacking energy: -48.732 Base-Backbone interact. energy: -0.208 local terms energy: -142.582191 where: bonds (distance) C4'-P energy: -29.737 bonds (distance) P-C4' energy: -52.557 flat angles C4'-P-C4' energy: -42.363 flat angles P-C4'-P energy: -26.844 tors. eta vs tors. theta energy: 8.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -811.665068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.665068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.665068 (E_RNA) where: Base-Base interactions energy: -549.907 where: short stacking energy: -219.381 Base-Backbone interact. energy: -0.295 local terms energy: -261.463682 where: bonds (distance) C4'-P energy: -49.556 bonds (distance) P-C4' energy: -52.192 flat angles C4'-P-C4' energy: -53.965 flat angles P-C4'-P energy: -43.131 tors. eta vs tors. theta energy: -62.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -759.591652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.591652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.591652 (E_RNA) where: Base-Base interactions energy: -501.738 where: short stacking energy: -225.360 Base-Backbone interact. energy: -1.596 local terms energy: -256.257294 where: bonds (distance) C4'-P energy: -48.687 bonds (distance) P-C4' energy: -53.618 flat angles C4'-P-C4' energy: -53.722 flat angles P-C4'-P energy: -37.764 tors. eta vs tors. theta energy: -62.466 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: 2 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -696.321117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.321117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.321117 (E_RNA) where: Base-Base interactions energy: -449.670 where: short stacking energy: -205.551 Base-Backbone interact. energy: -0.743 local terms energy: -245.907468 where: bonds (distance) C4'-P energy: -46.115 bonds (distance) P-C4' energy: -42.811 flat angles C4'-P-C4' energy: -57.781 flat angles P-C4'-P energy: -40.415 tors. eta vs tors. theta energy: -58.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -665.405445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.405445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.405445 (E_RNA) where: Base-Base interactions energy: -413.082 where: short stacking energy: -193.948 Base-Backbone interact. energy: -2.628 local terms energy: -249.696006 where: bonds (distance) C4'-P energy: -47.671 bonds (distance) P-C4' energy: -48.207 flat angles C4'-P-C4' energy: -54.396 flat angles P-C4'-P energy: -44.192 tors. eta vs tors. theta energy: -55.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -619.525359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.525359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.525359 (E_RNA) where: Base-Base interactions energy: -393.141 where: short stacking energy: -177.361 Base-Backbone interact. energy: -0.744 local terms energy: -225.639988 where: bonds (distance) C4'-P energy: -52.281 bonds (distance) P-C4' energy: -46.295 flat angles C4'-P-C4' energy: -52.858 flat angles P-C4'-P energy: -29.966 tors. eta vs tors. theta energy: -44.239 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: 6 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -594.555892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.555892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.555892 (E_RNA) where: Base-Base interactions energy: -381.330 where: short stacking energy: -175.106 Base-Backbone interact. energy: -1.273 local terms energy: -211.952918 where: bonds (distance) C4'-P energy: -45.199 bonds (distance) P-C4' energy: -42.933 flat angles C4'-P-C4' energy: -44.021 flat angles P-C4'-P energy: -31.753 tors. eta vs tors. theta energy: -48.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -485.848593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.848593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.848593 (E_RNA) where: Base-Base interactions energy: -280.647 where: short stacking energy: -133.843 Base-Backbone interact. energy: -1.728 local terms energy: -203.472825 where: bonds (distance) C4'-P energy: -39.243 bonds (distance) P-C4' energy: -41.094 flat angles C4'-P-C4' energy: -51.370 flat angles P-C4'-P energy: -37.835 tors. eta vs tors. theta energy: -33.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -336.971892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.971892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.971892 (E_RNA) where: Base-Base interactions energy: -173.955 where: short stacking energy: -91.781 Base-Backbone interact. energy: -1.156 local terms energy: -161.860744 where: bonds (distance) C4'-P energy: -33.481 bonds (distance) P-C4' energy: -46.975 flat angles C4'-P-C4' energy: -49.832 flat angles P-C4'-P energy: -24.173 tors. eta vs tors. theta energy: -7.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -239.942427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.942427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.942427 (E_RNA) where: Base-Base interactions energy: -98.853 where: short stacking energy: -93.190 Base-Backbone interact. energy: -0.285 local terms energy: -140.803944 where: bonds (distance) C4'-P energy: -32.119 bonds (distance) P-C4' energy: -51.887 flat angles C4'-P-C4' energy: -37.635 flat angles P-C4'-P energy: -16.144 tors. eta vs tors. theta energy: -3.019 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: 9 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -275.641197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.641197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.641197 (E_RNA) where: Base-Base interactions energy: -113.348 where: short stacking energy: -58.091 Base-Backbone interact. energy: -0.353 local terms energy: -161.939936 where: bonds (distance) C4'-P energy: -47.469 bonds (distance) P-C4' energy: -54.184 flat angles C4'-P-C4' energy: -36.018 flat angles P-C4'-P energy: -28.686 tors. eta vs tors. theta energy: 4.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -811.745314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.745314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.745314 (E_RNA) where: Base-Base interactions energy: -562.302 where: short stacking energy: -206.417 Base-Backbone interact. energy: -3.049 local terms energy: -246.393574 where: bonds (distance) C4'-P energy: -51.593 bonds (distance) P-C4' energy: -58.643 flat angles C4'-P-C4' energy: -50.139 flat angles P-C4'-P energy: -33.345 tors. eta vs tors. theta energy: -52.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -704.706461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.706461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.706461 (E_RNA) where: Base-Base interactions energy: -442.513 where: short stacking energy: -209.956 Base-Backbone interact. energy: 0.388 local terms energy: -262.580891 where: bonds (distance) C4'-P energy: -49.132 bonds (distance) P-C4' energy: -57.138 flat angles C4'-P-C4' energy: -63.354 flat angles P-C4'-P energy: -33.547 tors. eta vs tors. theta energy: -59.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -689.740028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.740028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.740028 (E_RNA) where: Base-Base interactions energy: -459.547 where: short stacking energy: -199.569 Base-Backbone interact. energy: -1.666 local terms energy: -228.527033 where: bonds (distance) C4'-P energy: -50.319 bonds (distance) P-C4' energy: -42.648 flat angles C4'-P-C4' energy: -52.459 flat angles P-C4'-P energy: -37.493 tors. eta vs tors. theta energy: -45.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -667.741032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.741032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.741032 (E_RNA) where: Base-Base interactions energy: -425.653 where: short stacking energy: -187.832 Base-Backbone interact. energy: -2.899 local terms energy: -239.188628 where: bonds (distance) C4'-P energy: -45.704 bonds (distance) P-C4' energy: -52.981 flat angles C4'-P-C4' energy: -50.995 flat angles P-C4'-P energy: -36.919 tors. eta vs tors. theta energy: -52.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -634.138207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.138207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.138207 (E_RNA) where: Base-Base interactions energy: -420.516 where: short stacking energy: -202.647 Base-Backbone interact. energy: 1.115 local terms energy: -214.736811 where: bonds (distance) C4'-P energy: -48.634 bonds (distance) P-C4' energy: -32.311 flat angles C4'-P-C4' energy: -51.992 flat angles P-C4'-P energy: -35.888 tors. eta vs tors. theta energy: -45.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -610.692825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.692825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.692825 (E_RNA) where: Base-Base interactions energy: -376.257 where: short stacking energy: -187.735 Base-Backbone interact. energy: 0.140 local terms energy: -234.575080 where: bonds (distance) C4'-P energy: -46.963 bonds (distance) P-C4' energy: -52.626 flat angles C4'-P-C4' energy: -50.353 flat angles P-C4'-P energy: -31.722 tors. eta vs tors. theta energy: -52.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -522.268030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.268030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.268030 (E_RNA) where: Base-Base interactions energy: -328.941 where: short stacking energy: -152.079 Base-Backbone interact. energy: 0.541 local terms energy: -193.867677 where: bonds (distance) C4'-P energy: -43.198 bonds (distance) P-C4' energy: -47.775 flat angles C4'-P-C4' energy: -48.547 flat angles P-C4'-P energy: -15.816 tors. eta vs tors. theta energy: -38.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -343.596608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.596608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.596608 (E_RNA) where: Base-Base interactions energy: -197.633 where: short stacking energy: -107.878 Base-Backbone interact. energy: -0.086 local terms energy: -145.877523 where: bonds (distance) C4'-P energy: -39.401 bonds (distance) P-C4' energy: -35.718 flat angles C4'-P-C4' energy: -41.633 flat angles P-C4'-P energy: -17.280 tors. eta vs tors. theta energy: -11.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -248.868219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.868219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.868219 (E_RNA) where: Base-Base interactions energy: -98.557 where: short stacking energy: -92.238 Base-Backbone interact. energy: -0.751 local terms energy: -149.561024 where: bonds (distance) C4'-P energy: -43.232 bonds (distance) P-C4' energy: -37.165 flat angles C4'-P-C4' energy: -46.820 flat angles P-C4'-P energy: -20.489 tors. eta vs tors. theta energy: -1.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -269.822180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.822180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.822180 (E_RNA) where: Base-Base interactions energy: -119.809 where: short stacking energy: -82.735 Base-Backbone interact. energy: 1.047 local terms energy: -151.059890 where: bonds (distance) C4'-P energy: -42.555 bonds (distance) P-C4' energy: -37.397 flat angles C4'-P-C4' energy: -36.589 flat angles P-C4'-P energy: -27.331 tors. eta vs tors. theta energy: -7.187 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: 7 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -800.954971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.954971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.954971 (E_RNA) where: Base-Base interactions energy: -555.448 where: short stacking energy: -228.246 Base-Backbone interact. energy: 0.990 local terms energy: -246.496834 where: bonds (distance) C4'-P energy: -47.754 bonds (distance) P-C4' energy: -49.877 flat angles C4'-P-C4' energy: -50.159 flat angles P-C4'-P energy: -43.304 tors. eta vs tors. theta energy: -55.402 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: 2 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -733.341624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.341624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.341624 (E_RNA) where: Base-Base interactions energy: -468.397 where: short stacking energy: -232.019 Base-Backbone interact. energy: -1.302 local terms energy: -263.642877 where: bonds (distance) C4'-P energy: -54.996 bonds (distance) P-C4' energy: -55.882 flat angles C4'-P-C4' energy: -51.153 flat angles P-C4'-P energy: -35.017 tors. eta vs tors. theta energy: -66.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -763.754808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.754808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.754808 (E_RNA) where: Base-Base interactions energy: -507.627 where: short stacking energy: -221.405 Base-Backbone interact. energy: -1.846 local terms energy: -254.281686 where: bonds (distance) C4'-P energy: -52.813 bonds (distance) P-C4' energy: -49.712 flat angles C4'-P-C4' energy: -49.841 flat angles P-C4'-P energy: -35.637 tors. eta vs tors. theta energy: -66.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -644.499341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.499341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.499341 (E_RNA) where: Base-Base interactions energy: -418.506 where: short stacking energy: -192.121 Base-Backbone interact. energy: 2.278 local terms energy: -228.271518 where: bonds (distance) C4'-P energy: -55.523 bonds (distance) P-C4' energy: -42.073 flat angles C4'-P-C4' energy: -52.449 flat angles P-C4'-P energy: -32.067 tors. eta vs tors. theta energy: -46.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -640.413932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.413932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.413932 (E_RNA) where: Base-Base interactions energy: -423.507 where: short stacking energy: -192.545 Base-Backbone interact. energy: -1.953 local terms energy: -214.953053 where: bonds (distance) C4'-P energy: -43.195 bonds (distance) P-C4' energy: -51.792 flat angles C4'-P-C4' energy: -41.658 flat angles P-C4'-P energy: -32.997 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: 6, replica: 6 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -609.926023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.926023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.926023 (E_RNA) where: Base-Base interactions energy: -374.432 where: short stacking energy: -182.883 Base-Backbone interact. energy: -1.445 local terms energy: -234.048748 where: bonds (distance) C4'-P energy: -50.320 bonds (distance) P-C4' energy: -51.079 flat angles C4'-P-C4' energy: -46.439 flat angles P-C4'-P energy: -34.980 tors. eta vs tors. theta energy: -51.231 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: 10 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -396.820132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.820132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.820132 (E_RNA) where: Base-Base interactions energy: -208.279 where: short stacking energy: -121.534 Base-Backbone interact. energy: -0.929 local terms energy: -187.612420 where: bonds (distance) C4'-P energy: -39.528 bonds (distance) P-C4' energy: -46.961 flat angles C4'-P-C4' energy: -46.974 flat angles P-C4'-P energy: -22.708 tors. eta vs tors. theta energy: -31.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -477.531844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.531844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.531844 (E_RNA) where: Base-Base interactions energy: -273.987 where: short stacking energy: -142.776 Base-Backbone interact. energy: 1.734 local terms energy: -205.278827 where: bonds (distance) C4'-P energy: -44.685 bonds (distance) P-C4' energy: -50.796 flat angles C4'-P-C4' energy: -49.347 flat angles P-C4'-P energy: -25.609 tors. eta vs tors. theta energy: -34.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -254.082631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.082631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.082631 (E_RNA) where: Base-Base interactions energy: -118.668 where: short stacking energy: -79.165 Base-Backbone interact. energy: -1.200 local terms energy: -134.214662 where: bonds (distance) C4'-P energy: -31.909 bonds (distance) P-C4' energy: -47.306 flat angles C4'-P-C4' energy: -36.985 flat angles P-C4'-P energy: -17.371 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: 4 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -234.098691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.098691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.098691 (E_RNA) where: Base-Base interactions energy: -77.333 where: short stacking energy: -74.609 Base-Backbone interact. energy: -0.858 local terms energy: -155.907536 where: bonds (distance) C4'-P energy: -34.047 bonds (distance) P-C4' energy: -50.427 flat angles C4'-P-C4' energy: -43.857 flat angles P-C4'-P energy: -25.134 tors. eta vs tors. theta energy: -2.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -798.592831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.592831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.592831 (E_RNA) where: Base-Base interactions energy: -565.515 where: short stacking energy: -229.617 Base-Backbone interact. energy: 6.194 local terms energy: -239.271417 where: bonds (distance) C4'-P energy: -46.728 bonds (distance) P-C4' energy: -45.493 flat angles C4'-P-C4' energy: -58.348 flat angles P-C4'-P energy: -35.620 tors. eta vs tors. theta energy: -53.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -776.706478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.706478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.706478 (E_RNA) where: Base-Base interactions energy: -513.937 where: short stacking energy: -234.089 Base-Backbone interact. energy: -1.543 local terms energy: -261.225736 where: bonds (distance) C4'-P energy: -48.305 bonds (distance) P-C4' energy: -58.077 flat angles C4'-P-C4' energy: -46.920 flat angles P-C4'-P energy: -40.576 tors. eta vs tors. theta energy: -67.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -709.468370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.468370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.468370 (E_RNA) where: Base-Base interactions energy: -449.229 where: short stacking energy: -219.201 Base-Backbone interact. energy: -1.600 local terms energy: -258.639119 where: bonds (distance) C4'-P energy: -51.426 bonds (distance) P-C4' energy: -53.969 flat angles C4'-P-C4' energy: -49.796 flat angles P-C4'-P energy: -35.871 tors. eta vs tors. theta energy: -67.577 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: 3 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -684.710704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.710704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.710704 (E_RNA) where: Base-Base interactions energy: -460.402 where: short stacking energy: -218.633 Base-Backbone interact. energy: -1.090 local terms energy: -223.218387 where: bonds (distance) C4'-P energy: -46.113 bonds (distance) P-C4' energy: -43.308 flat angles C4'-P-C4' energy: -47.506 flat angles P-C4'-P energy: -26.389 tors. eta vs tors. theta energy: -59.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -650.259224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.259224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.259224 (E_RNA) where: Base-Base interactions energy: -413.894 where: short stacking energy: -211.363 Base-Backbone interact. energy: -2.563 local terms energy: -233.802832 where: bonds (distance) C4'-P energy: -44.058 bonds (distance) P-C4' energy: -50.499 flat angles C4'-P-C4' energy: -50.195 flat angles P-C4'-P energy: -28.737 tors. eta vs tors. theta energy: -60.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -608.392582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.392582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.392582 (E_RNA) where: Base-Base interactions energy: -380.987 where: short stacking energy: -179.364 Base-Backbone interact. energy: -0.070 local terms energy: -227.335034 where: bonds (distance) C4'-P energy: -46.077 bonds (distance) P-C4' energy: -46.797 flat angles C4'-P-C4' energy: -53.044 flat angles P-C4'-P energy: -31.750 tors. eta vs tors. theta energy: -49.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -411.627746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.627746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.627746 (E_RNA) where: Base-Base interactions energy: -212.124 where: short stacking energy: -114.201 Base-Backbone interact. energy: 0.237 local terms energy: -199.740505 where: bonds (distance) C4'-P energy: -46.254 bonds (distance) P-C4' energy: -52.891 flat angles C4'-P-C4' energy: -43.328 flat angles P-C4'-P energy: -38.390 tors. eta vs tors. theta energy: -18.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -494.522602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.522602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.522602 (E_RNA) where: Base-Base interactions energy: -313.532 where: short stacking energy: -150.818 Base-Backbone interact. energy: -1.725 local terms energy: -179.265424 where: bonds (distance) C4'-P energy: -37.530 bonds (distance) P-C4' energy: -39.699 flat angles C4'-P-C4' energy: -47.891 flat angles P-C4'-P energy: -25.312 tors. eta vs tors. theta energy: -28.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -228.895690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.895690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.895690 (E_RNA) where: Base-Base interactions energy: -90.179 where: short stacking energy: -63.387 Base-Backbone interact. energy: 0.566 local terms energy: -139.283483 where: bonds (distance) C4'-P energy: -34.429 bonds (distance) P-C4' energy: -46.493 flat angles C4'-P-C4' energy: -39.324 flat angles P-C4'-P energy: -27.402 tors. eta vs tors. theta energy: 8.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -236.121935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.121935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.121935 (E_RNA) where: Base-Base interactions energy: -91.907 where: short stacking energy: -68.169 Base-Backbone interact. energy: -1.121 local terms energy: -143.094003 where: bonds (distance) C4'-P energy: -39.849 bonds (distance) P-C4' energy: -50.442 flat angles C4'-P-C4' energy: -42.731 flat angles P-C4'-P energy: -16.665 tors. eta vs tors. theta energy: 6.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -818.793257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.793257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.793257 (E_RNA) where: Base-Base interactions energy: -546.349 where: short stacking energy: -246.437 Base-Backbone interact. energy: -1.867 local terms energy: -270.576855 where: bonds (distance) C4'-P energy: -54.127 bonds (distance) P-C4' energy: -54.209 flat angles C4'-P-C4' energy: -52.305 flat angles P-C4'-P energy: -36.034 tors. eta vs tors. theta energy: -73.901 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: 7 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -787.566506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.566506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.566506 (E_RNA) where: Base-Base interactions energy: -521.745 where: short stacking energy: -222.637 Base-Backbone interact. energy: -1.928 local terms energy: -263.893567 where: bonds (distance) C4'-P energy: -44.997 bonds (distance) P-C4' energy: -52.702 flat angles C4'-P-C4' energy: -55.067 flat angles P-C4'-P energy: -40.753 tors. eta vs tors. theta energy: -70.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -675.935721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.935721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.935721 (E_RNA) where: Base-Base interactions energy: -438.388 where: short stacking energy: -196.877 Base-Backbone interact. energy: 0.121 local terms energy: -237.668968 where: bonds (distance) C4'-P energy: -50.181 bonds (distance) P-C4' energy: -48.187 flat angles C4'-P-C4' energy: -55.512 flat angles P-C4'-P energy: -31.638 tors. eta vs tors. theta energy: -52.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -666.989174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.989174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.989174 (E_RNA) where: Base-Base interactions energy: -432.314 where: short stacking energy: -202.021 Base-Backbone interact. energy: 1.728 local terms energy: -236.402737 where: bonds (distance) C4'-P energy: -44.571 bonds (distance) P-C4' energy: -46.628 flat angles C4'-P-C4' energy: -56.537 flat angles P-C4'-P energy: -35.793 tors. eta vs tors. theta energy: -52.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -641.041741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.041741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.041741 (E_RNA) where: Base-Base interactions energy: -415.061 where: short stacking energy: -197.298 Base-Backbone interact. energy: 0.729 local terms energy: -226.709761 where: bonds (distance) C4'-P energy: -39.373 bonds (distance) P-C4' energy: -52.453 flat angles C4'-P-C4' energy: -46.189 flat angles P-C4'-P energy: -37.361 tors. eta vs tors. theta energy: -51.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -625.051026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.051026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.051026 (E_RNA) where: Base-Base interactions energy: -388.546 where: short stacking energy: -193.836 Base-Backbone interact. energy: -1.518 local terms energy: -234.987596 where: bonds (distance) C4'-P energy: -46.830 bonds (distance) P-C4' energy: -48.405 flat angles C4'-P-C4' energy: -43.250 flat angles P-C4'-P energy: -36.592 tors. eta vs tors. theta energy: -59.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -499.314262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.314262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.314262 (E_RNA) where: Base-Base interactions energy: -301.364 where: short stacking energy: -138.694 Base-Backbone interact. energy: 0.677 local terms energy: -198.627077 where: bonds (distance) C4'-P energy: -47.723 bonds (distance) P-C4' energy: -48.753 flat angles C4'-P-C4' energy: -45.410 flat angles P-C4'-P energy: -26.912 tors. eta vs tors. theta energy: -29.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -381.071312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.071312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.071312 (E_RNA) where: Base-Base interactions energy: -198.692 where: short stacking energy: -121.553 Base-Backbone interact. energy: 2.496 local terms energy: -184.875707 where: bonds (distance) C4'-P energy: -46.320 bonds (distance) P-C4' energy: -50.438 flat angles C4'-P-C4' energy: -40.510 flat angles P-C4'-P energy: -28.234 tors. eta vs tors. theta energy: -19.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -278.659969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.659969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.659969 (E_RNA) where: Base-Base interactions energy: -118.006 where: short stacking energy: -77.867 Base-Backbone interact. energy: 0.661 local terms energy: -161.315128 where: bonds (distance) C4'-P energy: -46.341 bonds (distance) P-C4' energy: -36.333 flat angles C4'-P-C4' energy: -45.780 flat angles P-C4'-P energy: -28.433 tors. eta vs tors. theta energy: -4.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -242.568480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.568480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.568480 (E_RNA) where: Base-Base interactions energy: -85.871 where: short stacking energy: -76.379 Base-Backbone interact. energy: -1.461 local terms energy: -155.236819 where: bonds (distance) C4'-P energy: -38.653 bonds (distance) P-C4' energy: -50.501 flat angles C4'-P-C4' energy: -42.990 flat angles P-C4'-P energy: -18.663 tors. eta vs tors. theta energy: -4.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -801.142329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.142329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.142329 (E_RNA) where: Base-Base interactions energy: -547.185 where: short stacking energy: -248.075 Base-Backbone interact. energy: -1.199 local terms energy: -252.758697 where: bonds (distance) C4'-P energy: -49.648 bonds (distance) P-C4' energy: -52.665 flat angles C4'-P-C4' energy: -51.145 flat angles P-C4'-P energy: -37.872 tors. eta vs tors. theta energy: -61.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -772.216407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.216407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.216407 (E_RNA) where: Base-Base interactions energy: -519.982 where: short stacking energy: -209.676 Base-Backbone interact. energy: -0.556 local terms energy: -251.678249 where: bonds (distance) C4'-P energy: -53.789 bonds (distance) P-C4' energy: -47.008 flat angles C4'-P-C4' energy: -55.659 flat angles P-C4'-P energy: -42.543 tors. eta vs tors. theta energy: -52.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -677.208904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.208904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.208904 (E_RNA) where: Base-Base interactions energy: -458.034 where: short stacking energy: -191.939 Base-Backbone interact. energy: 5.427 local terms energy: -224.602384 where: bonds (distance) C4'-P energy: -48.368 bonds (distance) P-C4' energy: -54.556 flat angles C4'-P-C4' energy: -47.449 flat angles P-C4'-P energy: -27.382 tors. eta vs tors. theta energy: -46.848 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: 1 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -671.067314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.067314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.067314 (E_RNA) where: Base-Base interactions energy: -445.212 where: short stacking energy: -211.372 Base-Backbone interact. energy: -0.740 local terms energy: -225.115200 where: bonds (distance) C4'-P energy: -40.632 bonds (distance) P-C4' energy: -47.910 flat angles C4'-P-C4' energy: -51.849 flat angles P-C4'-P energy: -35.079 tors. eta vs tors. theta energy: -49.645 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: 5, replica: 2 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -625.290768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.290768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.290768 (E_RNA) where: Base-Base interactions energy: -391.575 where: short stacking energy: -180.600 Base-Backbone interact. energy: -0.039 local terms energy: -233.676955 where: bonds (distance) C4'-P energy: -42.976 bonds (distance) P-C4' energy: -52.858 flat angles C4'-P-C4' energy: -54.147 flat angles P-C4'-P energy: -31.668 tors. eta vs tors. theta energy: -52.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -635.738731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.738731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.738731 (E_RNA) where: Base-Base interactions energy: -398.793 where: short stacking energy: -182.646 Base-Backbone interact. energy: -2.680 local terms energy: -234.266108 where: bonds (distance) C4'-P energy: -43.215 bonds (distance) P-C4' energy: -48.444 flat angles C4'-P-C4' energy: -57.101 flat angles P-C4'-P energy: -31.681 tors. eta vs tors. theta energy: -53.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -495.051122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.051122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.051122 (E_RNA) where: Base-Base interactions energy: -294.628 where: short stacking energy: -149.550 Base-Backbone interact. energy: 1.020 local terms energy: -201.443158 where: bonds (distance) C4'-P energy: -50.790 bonds (distance) P-C4' energy: -47.355 flat angles C4'-P-C4' energy: -52.650 flat angles P-C4'-P energy: -23.694 tors. eta vs tors. theta energy: -26.955 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: 33 Temperature: 1.250000 Total energy: -425.019969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.019969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.019969 (E_RNA) where: Base-Base interactions energy: -239.556 where: short stacking energy: -130.477 Base-Backbone interact. energy: -0.604 local terms energy: -184.860417 where: bonds (distance) C4'-P energy: -45.020 bonds (distance) P-C4' energy: -51.749 flat angles C4'-P-C4' energy: -35.952 flat angles P-C4'-P energy: -24.898 tors. eta vs tors. theta energy: -27.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -243.799438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.799438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.799438 (E_RNA) where: Base-Base interactions energy: -97.971 where: short stacking energy: -71.965 Base-Backbone interact. energy: 3.943 local terms energy: -149.772364 where: bonds (distance) C4'-P energy: -48.301 bonds (distance) P-C4' energy: -41.954 flat angles C4'-P-C4' energy: -50.930 flat angles P-C4'-P energy: -15.712 tors. eta vs tors. theta energy: 7.125 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: 4 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -216.937348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.937348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.937348 (E_RNA) where: Base-Base interactions energy: -71.701 where: short stacking energy: -59.176 Base-Backbone interact. energy: 0.824 local terms energy: -146.060668 where: bonds (distance) C4'-P energy: -41.883 bonds (distance) P-C4' energy: -54.203 flat angles C4'-P-C4' energy: -39.710 flat angles P-C4'-P energy: -19.959 tors. eta vs tors. theta energy: 9.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -803.894346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.894346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.894346 (E_RNA) where: Base-Base interactions energy: -545.822 where: short stacking energy: -237.996 Base-Backbone interact. energy: -2.783 local terms energy: -255.289120 where: bonds (distance) C4'-P energy: -46.606 bonds (distance) P-C4' energy: -52.852 flat angles C4'-P-C4' energy: -55.040 flat angles P-C4'-P energy: -35.883 tors. eta vs tors. theta energy: -64.909 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: 2, replica: 7 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -772.785074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.785074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.785074 (E_RNA) where: Base-Base interactions energy: -525.627 where: short stacking energy: -220.007 Base-Backbone interact. energy: 1.745 local terms energy: -248.902788 where: bonds (distance) C4'-P energy: -48.298 bonds (distance) P-C4' energy: -57.817 flat angles C4'-P-C4' energy: -49.820 flat angles P-C4'-P energy: -32.103 tors. eta vs tors. theta energy: -60.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -685.234549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.234549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.234549 (E_RNA) where: Base-Base interactions energy: -437.978 where: short stacking energy: -213.153 Base-Backbone interact. energy: -1.780 local terms energy: -245.477168 where: bonds (distance) C4'-P energy: -44.739 bonds (distance) P-C4' energy: -46.974 flat angles C4'-P-C4' energy: -63.849 flat angles P-C4'-P energy: -33.404 tors. eta vs tors. theta energy: -56.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -643.705316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.705316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.705316 (E_RNA) where: Base-Base interactions energy: -405.767 where: short stacking energy: -196.331 Base-Backbone interact. energy: -0.391 local terms energy: -237.547670 where: bonds (distance) C4'-P energy: -36.748 bonds (distance) P-C4' energy: -54.718 flat angles C4'-P-C4' energy: -58.210 flat angles P-C4'-P energy: -37.248 tors. eta vs tors. theta energy: -50.624 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: 2 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -607.258876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.258876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.258876 (E_RNA) where: Base-Base interactions energy: -401.174 where: short stacking energy: -178.074 Base-Backbone interact. energy: 2.436 local terms energy: -208.520757 where: bonds (distance) C4'-P energy: -36.834 bonds (distance) P-C4' energy: -47.847 flat angles C4'-P-C4' energy: -46.007 flat angles P-C4'-P energy: -33.967 tors. eta vs tors. theta energy: -43.865 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: 6, replica: 6 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -622.697518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.697518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.697518 (E_RNA) where: Base-Base interactions energy: -398.619 where: short stacking energy: -182.631 Base-Backbone interact. energy: -0.305 local terms energy: -223.774041 where: bonds (distance) C4'-P energy: -41.293 bonds (distance) P-C4' energy: -49.604 flat angles C4'-P-C4' energy: -40.898 flat angles P-C4'-P energy: -39.203 tors. eta vs tors. theta energy: -52.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -508.552883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.552883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.552883 (E_RNA) where: Base-Base interactions energy: -306.157 where: short stacking energy: -146.265 Base-Backbone interact. energy: -0.860 local terms energy: -201.536332 where: bonds (distance) C4'-P energy: -42.841 bonds (distance) P-C4' energy: -44.672 flat angles C4'-P-C4' energy: -48.451 flat angles P-C4'-P energy: -29.304 tors. eta vs tors. theta energy: -36.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -418.049369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.049369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.049369 (E_RNA) where: Base-Base interactions energy: -232.783 where: short stacking energy: -130.023 Base-Backbone interact. energy: -0.879 local terms energy: -184.387743 where: bonds (distance) C4'-P energy: -44.243 bonds (distance) P-C4' energy: -51.457 flat angles C4'-P-C4' energy: -41.942 flat angles P-C4'-P energy: -16.493 tors. eta vs tors. theta energy: -30.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -249.428688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.428688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.428688 (E_RNA) where: Base-Base interactions energy: -89.935 where: short stacking energy: -82.543 Base-Backbone interact. energy: -1.285 local terms energy: -158.209542 where: bonds (distance) C4'-P energy: -47.208 bonds (distance) P-C4' energy: -38.354 flat angles C4'-P-C4' energy: -42.214 flat angles P-C4'-P energy: -25.386 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: 10, replica: 9 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -242.789513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.789513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.789513 (E_RNA) where: Base-Base interactions energy: -86.699 where: short stacking energy: -77.791 Base-Backbone interact. energy: -0.244 local terms energy: -155.845950 where: bonds (distance) C4'-P energy: -46.045 bonds (distance) P-C4' energy: -36.346 flat angles C4'-P-C4' energy: -43.005 flat angles P-C4'-P energy: -23.145 tors. eta vs tors. theta energy: -7.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -809.244380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.244380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.244380 (E_RNA) where: Base-Base interactions energy: -536.421 where: short stacking energy: -245.848 Base-Backbone interact. energy: -3.181 local terms energy: -269.642609 where: bonds (distance) C4'-P energy: -44.479 bonds (distance) P-C4' energy: -54.051 flat angles C4'-P-C4' energy: -59.759 flat angles P-C4'-P energy: -36.302 tors. eta vs tors. theta energy: -75.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -770.089617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.089617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.089617 (E_RNA) where: Base-Base interactions energy: -523.561 where: short stacking energy: -213.497 Base-Backbone interact. energy: -1.786 local terms energy: -244.742825 where: bonds (distance) C4'-P energy: -51.603 bonds (distance) P-C4' energy: -47.034 flat angles C4'-P-C4' energy: -48.831 flat angles P-C4'-P energy: -38.652 tors. eta vs tors. theta energy: -58.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -709.855503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.855503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.855503 (E_RNA) where: Base-Base interactions energy: -457.144 where: short stacking energy: -228.866 Base-Backbone interact. energy: -0.257 local terms energy: -252.454818 where: bonds (distance) C4'-P energy: -51.115 bonds (distance) P-C4' energy: -43.555 flat angles C4'-P-C4' energy: -52.676 flat angles P-C4'-P energy: -40.555 tors. eta vs tors. theta energy: -64.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -677.373386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.373386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.373386 (E_RNA) where: Base-Base interactions energy: -433.044 where: short stacking energy: -187.198 Base-Backbone interact. energy: -1.145 local terms energy: -243.183724 where: bonds (distance) C4'-P energy: -53.017 bonds (distance) P-C4' energy: -51.478 flat angles C4'-P-C4' energy: -55.296 flat angles P-C4'-P energy: -29.945 tors. eta vs tors. theta energy: -53.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -602.015594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.015594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.015594 (E_RNA) where: Base-Base interactions energy: -389.051 where: short stacking energy: -203.701 Base-Backbone interact. energy: -0.412 local terms energy: -212.552527 where: bonds (distance) C4'-P energy: -47.016 bonds (distance) P-C4' energy: -43.923 flat angles C4'-P-C4' energy: -47.832 flat angles P-C4'-P energy: -29.348 tors. eta vs tors. theta energy: -44.433 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: 6 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -623.476050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.476050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.476050 (E_RNA) where: Base-Base interactions energy: -391.007 where: short stacking energy: -175.603 Base-Backbone interact. energy: -0.480 local terms energy: -231.988794 where: bonds (distance) C4'-P energy: -51.201 bonds (distance) P-C4' energy: -50.762 flat angles C4'-P-C4' energy: -53.190 flat angles P-C4'-P energy: -32.973 tors. eta vs tors. theta energy: -43.863 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: 5 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -500.428470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.428470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.428470 (E_RNA) where: Base-Base interactions energy: -309.098 where: short stacking energy: -152.351 Base-Backbone interact. energy: -0.697 local terms energy: -190.633323 where: bonds (distance) C4'-P energy: -52.821 bonds (distance) P-C4' energy: -48.195 flat angles C4'-P-C4' energy: -38.341 flat angles P-C4'-P energy: -27.286 tors. eta vs tors. theta energy: -23.990 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: 10 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -420.008591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.008591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.008591 (E_RNA) where: Base-Base interactions energy: -231.723 where: short stacking energy: -122.985 Base-Backbone interact. energy: -2.963 local terms energy: -185.322874 where: bonds (distance) C4'-P energy: -44.570 bonds (distance) P-C4' energy: -51.091 flat angles C4'-P-C4' energy: -47.597 flat angles P-C4'-P energy: -30.100 tors. eta vs tors. theta energy: -11.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -283.477896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.477896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.477896 (E_RNA) where: Base-Base interactions energy: -146.216 where: short stacking energy: -80.921 Base-Backbone interact. energy: 1.619 local terms energy: -138.880780 where: bonds (distance) C4'-P energy: -34.815 bonds (distance) P-C4' energy: -47.938 flat angles C4'-P-C4' energy: -37.944 flat angles P-C4'-P energy: -15.671 tors. eta vs tors. theta energy: -2.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -232.385513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.385513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.385513 (E_RNA) where: Base-Base interactions energy: -117.275 where: short stacking energy: -66.046 Base-Backbone interact. energy: -1.400 local terms energy: -113.711135 where: bonds (distance) C4'-P energy: -34.269 bonds (distance) P-C4' energy: -40.498 flat angles C4'-P-C4' energy: -33.157 flat angles P-C4'-P energy: -13.985 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: 1, replica: 8 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -810.194548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.194548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.194548 (E_RNA) where: Base-Base interactions energy: -540.964 where: short stacking energy: -241.326 Base-Backbone interact. energy: -0.369 local terms energy: -268.861489 where: bonds (distance) C4'-P energy: -49.227 bonds (distance) P-C4' energy: -58.736 flat angles C4'-P-C4' energy: -57.927 flat angles P-C4'-P energy: -33.855 tors. eta vs tors. theta energy: -69.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -774.065310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.065310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.065310 (E_RNA) where: Base-Base interactions energy: -528.789 where: short stacking energy: -221.860 Base-Backbone interact. energy: -0.041 local terms energy: -245.235210 where: bonds (distance) C4'-P energy: -58.022 bonds (distance) P-C4' energy: -51.423 flat angles C4'-P-C4' energy: -48.977 flat angles P-C4'-P energy: -29.581 tors. eta vs tors. theta energy: -57.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -727.172125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.172125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.172125 (E_RNA) where: Base-Base interactions energy: -471.097 where: short stacking energy: -247.118 Base-Backbone interact. energy: -0.772 local terms energy: -255.302974 where: bonds (distance) C4'-P energy: -45.837 bonds (distance) P-C4' energy: -52.607 flat angles C4'-P-C4' energy: -50.168 flat angles P-C4'-P energy: -34.577 tors. eta vs tors. theta energy: -72.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -640.826138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.826138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.826138 (E_RNA) where: Base-Base interactions energy: -403.985 where: short stacking energy: -191.116 Base-Backbone interact. energy: -1.887 local terms energy: -234.954314 where: bonds (distance) C4'-P energy: -50.152 bonds (distance) P-C4' energy: -48.889 flat angles C4'-P-C4' energy: -51.371 flat angles P-C4'-P energy: -39.937 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: 6 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -640.485742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.485742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.485742 (E_RNA) where: Base-Base interactions energy: -434.461 where: short stacking energy: -219.567 Base-Backbone interact. energy: -0.552 local terms energy: -205.473123 where: bonds (distance) C4'-P energy: -36.228 bonds (distance) P-C4' energy: -45.024 flat angles C4'-P-C4' energy: -40.383 flat angles P-C4'-P energy: -25.354 tors. eta vs tors. theta energy: -58.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -526.823324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.823324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.823324 (E_RNA) where: Base-Base interactions energy: -327.898 where: short stacking energy: -150.292 Base-Backbone interact. energy: 1.122 local terms energy: -200.046886 where: bonds (distance) C4'-P energy: -41.813 bonds (distance) P-C4' energy: -49.749 flat angles C4'-P-C4' energy: -49.724 flat angles P-C4'-P energy: -28.033 tors. eta vs tors. theta energy: -30.728 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: 36 Temperature: 1.200000 Total energy: -396.493153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.493153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.493153 (E_RNA) where: Base-Base interactions energy: -234.068 where: short stacking energy: -114.267 Base-Backbone interact. energy: -1.745 local terms energy: -160.680995 where: bonds (distance) C4'-P energy: -37.838 bonds (distance) P-C4' energy: -42.416 flat angles C4'-P-C4' energy: -37.024 flat angles P-C4'-P energy: -24.752 tors. eta vs tors. theta energy: -18.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -438.156731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.156731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.156731 (E_RNA) where: Base-Base interactions energy: -282.866 where: short stacking energy: -121.745 Base-Backbone interact. energy: 2.632 local terms energy: -157.922910 where: bonds (distance) C4'-P energy: -36.987 bonds (distance) P-C4' energy: -45.631 flat angles C4'-P-C4' energy: -39.413 flat angles P-C4'-P energy: -20.110 tors. eta vs tors. theta energy: -15.782 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: 9 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -245.572388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.572388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.572388 (E_RNA) where: Base-Base interactions energy: -94.910 where: short stacking energy: -72.344 Base-Backbone interact. energy: -0.687 local terms energy: -149.975776 where: bonds (distance) C4'-P energy: -41.735 bonds (distance) P-C4' energy: -46.363 flat angles C4'-P-C4' energy: -41.730 flat angles P-C4'-P energy: -20.168 tors. eta vs tors. theta energy: 0.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -234.931001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.931001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.931001 (E_RNA) where: Base-Base interactions energy: -85.357 where: short stacking energy: -72.086 Base-Backbone interact. energy: -0.234 local terms energy: -149.339794 where: bonds (distance) C4'-P energy: -45.548 bonds (distance) P-C4' energy: -39.785 flat angles C4'-P-C4' energy: -39.426 flat angles P-C4'-P energy: -24.583 tors. eta vs tors. theta energy: 0.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -800.003599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.003599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.003599 (E_RNA) where: Base-Base interactions energy: -533.011 where: short stacking energy: -235.388 Base-Backbone interact. energy: -2.602 local terms energy: -264.390953 where: bonds (distance) C4'-P energy: -51.304 bonds (distance) P-C4' energy: -49.836 flat angles C4'-P-C4' energy: -56.254 flat angles P-C4'-P energy: -40.832 tors. eta vs tors. theta energy: -66.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -772.926153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.926153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.926153 (E_RNA) where: Base-Base interactions energy: -526.024 where: short stacking energy: -217.456 Base-Backbone interact. energy: -1.759 local terms energy: -245.143174 where: bonds (distance) C4'-P energy: -55.719 bonds (distance) P-C4' energy: -41.739 flat angles C4'-P-C4' energy: -53.125 flat angles P-C4'-P energy: -38.240 tors. eta vs tors. theta energy: -56.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -697.844310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.844310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.844310 (E_RNA) where: Base-Base interactions energy: -446.181 where: short stacking energy: -236.019 Base-Backbone interact. energy: 0.966 local terms energy: -252.629268 where: bonds (distance) C4'-P energy: -52.559 bonds (distance) P-C4' energy: -48.300 flat angles C4'-P-C4' energy: -48.893 flat angles P-C4'-P energy: -29.903 tors. eta vs tors. theta energy: -72.974 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: 6 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -660.265976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.265976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.265976 (E_RNA) where: Base-Base interactions energy: -422.762 where: short stacking energy: -221.236 Base-Backbone interact. energy: -0.518 local terms energy: -236.986034 where: bonds (distance) C4'-P energy: -48.434 bonds (distance) P-C4' energy: -49.995 flat angles C4'-P-C4' energy: -43.311 flat angles P-C4'-P energy: -32.982 tors. eta vs tors. theta energy: -62.264 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: 5, replica: 2 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -637.530387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.530387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.530387 (E_RNA) where: Base-Base interactions energy: -418.288 where: short stacking energy: -201.141 Base-Backbone interact. energy: -0.767 local terms energy: -218.474940 where: bonds (distance) C4'-P energy: -47.876 bonds (distance) P-C4' energy: -40.212 flat angles C4'-P-C4' energy: -53.568 flat angles P-C4'-P energy: -29.575 tors. eta vs tors. theta energy: -47.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -555.739243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.739243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.739243 (E_RNA) where: Base-Base interactions energy: -351.205 where: short stacking energy: -179.944 Base-Backbone interact. energy: -0.652 local terms energy: -203.881577 where: bonds (distance) C4'-P energy: -36.502 bonds (distance) P-C4' energy: -49.370 flat angles C4'-P-C4' energy: -47.432 flat angles P-C4'-P energy: -31.483 tors. eta vs tors. theta energy: -39.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -391.069344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.069344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.069344 (E_RNA) where: Base-Base interactions energy: -225.361 where: short stacking energy: -124.434 Base-Backbone interact. energy: -1.160 local terms energy: -164.547597 where: bonds (distance) C4'-P energy: -41.521 bonds (distance) P-C4' energy: -41.589 flat angles C4'-P-C4' energy: -40.765 flat angles P-C4'-P energy: -25.218 tors. eta vs tors. theta energy: -15.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -474.895717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.895717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.895717 (E_RNA) where: Base-Base interactions energy: -289.261 where: short stacking energy: -144.418 Base-Backbone interact. energy: -0.780 local terms energy: -184.854863 where: bonds (distance) C4'-P energy: -40.897 bonds (distance) P-C4' energy: -51.934 flat angles C4'-P-C4' energy: -49.942 flat angles P-C4'-P energy: -19.633 tors. eta vs tors. theta energy: -22.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -232.449020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.449020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.449020 (E_RNA) where: Base-Base interactions energy: -83.668 where: short stacking energy: -81.300 Base-Backbone interact. energy: -0.556 local terms energy: -148.224932 where: bonds (distance) C4'-P energy: -25.526 bonds (distance) P-C4' energy: -57.669 flat angles C4'-P-C4' energy: -38.992 flat angles P-C4'-P energy: -27.389 tors. eta vs tors. theta energy: 1.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -239.479799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.479799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.479799 (E_RNA) where: Base-Base interactions energy: -109.476 where: short stacking energy: -63.210 Base-Backbone interact. energy: 1.359 local terms energy: -131.362675 where: bonds (distance) C4'-P energy: -43.747 bonds (distance) P-C4' energy: -45.110 flat angles C4'-P-C4' energy: -44.580 flat angles P-C4'-P energy: -5.534 tors. eta vs tors. theta energy: 7.609 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: 8 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -798.482975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.482975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.482975 (E_RNA) where: Base-Base interactions energy: -538.924 where: short stacking energy: -244.063 Base-Backbone interact. energy: -0.907 local terms energy: -258.651608 where: bonds (distance) C4'-P energy: -50.756 bonds (distance) P-C4' energy: -48.938 flat angles C4'-P-C4' energy: -60.083 flat angles P-C4'-P energy: -33.673 tors. eta vs tors. theta energy: -65.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -757.032466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.032466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.032466 (E_RNA) where: Base-Base interactions energy: -517.787 where: short stacking energy: -210.641 Base-Backbone interact. energy: 2.148 local terms energy: -241.394165 where: bonds (distance) C4'-P energy: -51.014 bonds (distance) P-C4' energy: -50.918 flat angles C4'-P-C4' energy: -53.250 flat angles P-C4'-P energy: -37.514 tors. eta vs tors. theta energy: -48.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -698.416844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.416844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.416844 (E_RNA) where: Base-Base interactions energy: -450.278 where: short stacking energy: -221.614 Base-Backbone interact. energy: -0.555 local terms energy: -247.583323 where: bonds (distance) C4'-P energy: -44.550 bonds (distance) P-C4' energy: -49.164 flat angles C4'-P-C4' energy: -56.899 flat angles P-C4'-P energy: -38.649 tors. eta vs tors. theta energy: -58.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -638.631981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.631981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.631981 (E_RNA) where: Base-Base interactions energy: -418.432 where: short stacking energy: -187.327 Base-Backbone interact. energy: -2.392 local terms energy: -217.808252 where: bonds (distance) C4'-P energy: -42.768 bonds (distance) P-C4' energy: -49.335 flat angles C4'-P-C4' energy: -52.236 flat angles P-C4'-P energy: -22.711 tors. eta vs tors. theta energy: -50.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -642.515974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.515974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.515974 (E_RNA) where: Base-Base interactions energy: -411.951 where: short stacking energy: -193.302 Base-Backbone interact. energy: -1.114 local terms energy: -229.451191 where: bonds (distance) C4'-P energy: -43.315 bonds (distance) P-C4' energy: -45.560 flat angles C4'-P-C4' energy: -56.388 flat angles P-C4'-P energy: -28.496 tors. eta vs tors. theta energy: -55.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -499.419964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.419964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.419964 (E_RNA) where: Base-Base interactions energy: -298.435 where: short stacking energy: -153.289 Base-Backbone interact. energy: -1.008 local terms energy: -199.976437 where: bonds (distance) C4'-P energy: -43.160 bonds (distance) P-C4' energy: -52.106 flat angles C4'-P-C4' energy: -50.995 flat angles P-C4'-P energy: -27.498 tors. eta vs tors. theta energy: -26.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -484.366782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.366782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.366782 (E_RNA) where: Base-Base interactions energy: -301.846 where: short stacking energy: -134.319 Base-Backbone interact. energy: 2.650 local terms energy: -185.170059 where: bonds (distance) C4'-P energy: -51.552 bonds (distance) P-C4' energy: -48.273 flat angles C4'-P-C4' energy: -50.785 flat angles P-C4'-P energy: -12.366 tors. eta vs tors. theta energy: -22.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -403.515710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.515710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.515710 (E_RNA) where: Base-Base interactions energy: -225.156 where: short stacking energy: -129.459 Base-Backbone interact. energy: -1.405 local terms energy: -176.955167 where: bonds (distance) C4'-P energy: -40.151 bonds (distance) P-C4' energy: -50.999 flat angles C4'-P-C4' energy: -42.133 flat angles P-C4'-P energy: -21.812 tors. eta vs tors. theta energy: -21.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -250.509591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.509591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.509591 (E_RNA) where: Base-Base interactions energy: -103.948 where: short stacking energy: -90.674 Base-Backbone interact. energy: -0.276 local terms energy: -146.285267 where: bonds (distance) C4'-P energy: -35.717 bonds (distance) P-C4' energy: -35.787 flat angles C4'-P-C4' energy: -39.148 flat angles P-C4'-P energy: -23.205 tors. eta vs tors. theta energy: -12.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -238.256486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.256486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.256486 (E_RNA) where: Base-Base interactions energy: -98.728 where: short stacking energy: -83.697 Base-Backbone interact. energy: -0.789 local terms energy: -138.740076 where: bonds (distance) C4'-P energy: -44.952 bonds (distance) P-C4' energy: -41.209 flat angles C4'-P-C4' energy: -32.896 flat angles P-C4'-P energy: -27.602 tors. eta vs tors. theta energy: 7.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -810.458808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.458808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.458808 (E_RNA) where: Base-Base interactions energy: -536.522 where: short stacking energy: -223.459 Base-Backbone interact. energy: -1.490 local terms energy: -272.446648 where: bonds (distance) C4'-P energy: -53.262 bonds (distance) P-C4' energy: -54.023 flat angles C4'-P-C4' energy: -60.778 flat angles P-C4'-P energy: -40.313 tors. eta vs tors. theta energy: -64.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -782.083363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.083363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.083363 (E_RNA) where: Base-Base interactions energy: -546.135 where: short stacking energy: -217.285 Base-Backbone interact. energy: -1.495 local terms energy: -234.453063 where: bonds (distance) C4'-P energy: -49.218 bonds (distance) P-C4' energy: -45.544 flat angles C4'-P-C4' energy: -51.426 flat angles P-C4'-P energy: -33.992 tors. eta vs tors. theta energy: -54.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -675.105298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.105298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.105298 (E_RNA) where: Base-Base interactions energy: -435.797 where: short stacking energy: -209.299 Base-Backbone interact. energy: -0.504 local terms energy: -238.804025 where: bonds (distance) C4'-P energy: -50.976 bonds (distance) P-C4' energy: -54.956 flat angles C4'-P-C4' energy: -53.680 flat angles P-C4'-P energy: -30.147 tors. eta vs tors. theta energy: -49.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -659.248580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.248580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.248580 (E_RNA) where: Base-Base interactions energy: -420.085 where: short stacking energy: -203.569 Base-Backbone interact. energy: -0.010 local terms energy: -239.153601 where: bonds (distance) C4'-P energy: -43.839 bonds (distance) P-C4' energy: -44.675 flat angles C4'-P-C4' energy: -51.839 flat angles P-C4'-P energy: -36.150 tors. eta vs tors. theta energy: -62.650 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: 5, replica: 2 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -641.465590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.465590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.465590 (E_RNA) where: Base-Base interactions energy: -403.058 where: short stacking energy: -190.134 Base-Backbone interact. energy: -1.453 local terms energy: -236.953953 where: bonds (distance) C4'-P energy: -47.292 bonds (distance) P-C4' energy: -46.356 flat angles C4'-P-C4' energy: -58.415 flat angles P-C4'-P energy: -38.454 tors. eta vs tors. theta energy: -46.436 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: 6, replica: 3 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -541.415316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.415316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.415316 (E_RNA) where: Base-Base interactions energy: -343.520 where: short stacking energy: -164.482 Base-Backbone interact. energy: 0.430 local terms energy: -198.325543 where: bonds (distance) C4'-P energy: -51.526 bonds (distance) P-C4' energy: -41.366 flat angles C4'-P-C4' energy: -44.465 flat angles P-C4'-P energy: -28.262 tors. eta vs tors. theta energy: -32.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -490.723047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.723047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.723047 (E_RNA) where: Base-Base interactions energy: -304.434 where: short stacking energy: -151.052 Base-Backbone interact. energy: 5.839 local terms energy: -192.128707 where: bonds (distance) C4'-P energy: -42.913 bonds (distance) P-C4' energy: -44.424 flat angles C4'-P-C4' energy: -47.001 flat angles P-C4'-P energy: -32.521 tors. eta vs tors. theta energy: -25.270 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: 10 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -327.255400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.255400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.255400 (E_RNA) where: Base-Base interactions energy: -174.180 where: short stacking energy: -99.203 Base-Backbone interact. energy: 4.245 local terms energy: -157.319946 where: bonds (distance) C4'-P energy: -37.736 bonds (distance) P-C4' energy: -50.519 flat angles C4'-P-C4' energy: -39.971 flat angles P-C4'-P energy: -21.696 tors. eta vs tors. theta energy: -7.399 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: 4 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -237.107185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.107185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.107185 (E_RNA) where: Base-Base interactions energy: -96.758 where: short stacking energy: -72.827 Base-Backbone interact. energy: -1.602 local terms energy: -138.747190 where: bonds (distance) C4'-P energy: -36.672 bonds (distance) P-C4' energy: -48.145 flat angles C4'-P-C4' energy: -28.914 flat angles P-C4'-P energy: -25.153 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: 10, replica: 9 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -234.902161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.902161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.902161 (E_RNA) where: Base-Base interactions energy: -96.343 where: short stacking energy: -69.509 Base-Backbone interact. energy: -0.374 local terms energy: -138.184392 where: bonds (distance) C4'-P energy: -31.713 bonds (distance) P-C4' energy: -49.093 flat angles C4'-P-C4' energy: -35.866 flat angles P-C4'-P energy: -22.272 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: 8 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -820.363991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.363991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.363991 (E_RNA) where: Base-Base interactions energy: -536.532 where: short stacking energy: -233.149 Base-Backbone interact. energy: -1.725 local terms energy: -282.106887 where: bonds (distance) C4'-P energy: -57.203 bonds (distance) P-C4' energy: -53.920 flat angles C4'-P-C4' energy: -58.491 flat angles P-C4'-P energy: -42.327 tors. eta vs tors. theta energy: -70.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -786.820229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.820229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.820229 (E_RNA) where: Base-Base interactions energy: -539.806 where: short stacking energy: -210.910 Base-Backbone interact. energy: 0.067 local terms energy: -247.081350 where: bonds (distance) C4'-P energy: -50.822 bonds (distance) P-C4' energy: -47.795 flat angles C4'-P-C4' energy: -54.187 flat angles P-C4'-P energy: -35.640 tors. eta vs tors. theta energy: -58.637 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: 6 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -676.861335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.861335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.861335 (E_RNA) where: Base-Base interactions energy: -424.266 where: short stacking energy: -198.373 Base-Backbone interact. energy: -0.643 local terms energy: -251.952206 where: bonds (distance) C4'-P energy: -51.171 bonds (distance) P-C4' energy: -53.647 flat angles C4'-P-C4' energy: -52.940 flat angles P-C4'-P energy: -38.941 tors. eta vs tors. theta energy: -55.252 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: 1 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -662.984144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.984144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.984144 (E_RNA) where: Base-Base interactions energy: -446.913 where: short stacking energy: -177.246 Base-Backbone interact. energy: -0.257 local terms energy: -215.813738 where: bonds (distance) C4'-P energy: -45.395 bonds (distance) P-C4' energy: -47.083 flat angles C4'-P-C4' energy: -48.210 flat angles P-C4'-P energy: -35.288 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: 5, replica: 2 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -627.797528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.797528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.797528 (E_RNA) where: Base-Base interactions energy: -408.957 where: short stacking energy: -203.814 Base-Backbone interact. energy: -1.101 local terms energy: -217.739615 where: bonds (distance) C4'-P energy: -46.354 bonds (distance) P-C4' energy: -35.252 flat angles C4'-P-C4' energy: -50.841 flat angles P-C4'-P energy: -27.423 tors. eta vs tors. theta energy: -57.870 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: 3 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -520.872414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.872414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.872414 (E_RNA) where: Base-Base interactions energy: -322.830 where: short stacking energy: -145.281 Base-Backbone interact. energy: -0.575 local terms energy: -197.467622 where: bonds (distance) C4'-P energy: -46.803 bonds (distance) P-C4' energy: -38.238 flat angles C4'-P-C4' energy: -48.318 flat angles P-C4'-P energy: -33.413 tors. eta vs tors. theta energy: -30.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -492.667053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.667053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.667053 (E_RNA) where: Base-Base interactions energy: -294.638 where: short stacking energy: -144.543 Base-Backbone interact. energy: -0.968 local terms energy: -197.060565 where: bonds (distance) C4'-P energy: -46.467 bonds (distance) P-C4' energy: -43.758 flat angles C4'-P-C4' energy: -45.404 flat angles P-C4'-P energy: -32.581 tors. eta vs tors. theta energy: -28.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -309.195604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.195604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.195604 (E_RNA) where: Base-Base interactions energy: -139.011 where: short stacking energy: -93.241 Base-Backbone interact. energy: -1.109 local terms energy: -169.075225 where: bonds (distance) C4'-P energy: -46.724 bonds (distance) P-C4' energy: -40.611 flat angles C4'-P-C4' energy: -43.227 flat angles P-C4'-P energy: -25.668 tors. eta vs tors. theta energy: -12.845 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: 9 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -235.474881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.474881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.474881 (E_RNA) where: Base-Base interactions energy: -91.260 where: short stacking energy: -50.224 Base-Backbone interact. energy: -1.320 local terms energy: -142.894658 where: bonds (distance) C4'-P energy: -43.614 bonds (distance) P-C4' energy: -47.698 flat angles C4'-P-C4' energy: -36.458 flat angles P-C4'-P energy: -18.691 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: 10, replica: 4 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -203.075300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.075300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.075300 (E_RNA) where: Base-Base interactions energy: -70.167 where: short stacking energy: -51.094 Base-Backbone interact. energy: -0.611 local terms energy: -132.297360 where: bonds (distance) C4'-P energy: -39.572 bonds (distance) P-C4' energy: -41.246 flat angles C4'-P-C4' energy: -32.814 flat angles P-C4'-P energy: -23.330 tors. eta vs tors. theta energy: 4.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -811.149937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.149937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.149937 (E_RNA) where: Base-Base interactions energy: -550.746 where: short stacking energy: -240.849 Base-Backbone interact. energy: -0.881 local terms energy: -259.522835 where: bonds (distance) C4'-P energy: -43.377 bonds (distance) P-C4' energy: -50.471 flat angles C4'-P-C4' energy: -58.840 flat angles P-C4'-P energy: -39.916 tors. eta vs tors. theta energy: -66.918 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: 7 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -774.567322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.567322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.567322 (E_RNA) where: Base-Base interactions energy: -512.702 where: short stacking energy: -204.548 Base-Backbone interact. energy: -0.876 local terms energy: -260.989567 where: bonds (distance) C4'-P energy: -56.240 bonds (distance) P-C4' energy: -56.167 flat angles C4'-P-C4' energy: -55.645 flat angles P-C4'-P energy: -36.963 tors. eta vs tors. theta energy: -55.975 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: 6 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -717.565797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.565797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.565797 (E_RNA) where: Base-Base interactions energy: -469.624 where: short stacking energy: -207.569 Base-Backbone interact. energy: 0.064 local terms energy: -248.005301 where: bonds (distance) C4'-P energy: -52.223 bonds (distance) P-C4' energy: -53.406 flat angles C4'-P-C4' energy: -49.717 flat angles P-C4'-P energy: -37.603 tors. eta vs tors. theta energy: -55.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -666.094646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.094646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.094646 (E_RNA) where: Base-Base interactions energy: -421.158 where: short stacking energy: -202.842 Base-Backbone interact. energy: -1.434 local terms energy: -243.503011 where: bonds (distance) C4'-P energy: -41.976 bonds (distance) P-C4' energy: -52.017 flat angles C4'-P-C4' energy: -56.891 flat angles P-C4'-P energy: -31.421 tors. eta vs tors. theta energy: -61.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -665.030247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.030247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.030247 (E_RNA) where: Base-Base interactions energy: -422.825 where: short stacking energy: -193.510 Base-Backbone interact. energy: 2.435 local terms energy: -244.640236 where: bonds (distance) C4'-P energy: -50.514 bonds (distance) P-C4' energy: -54.193 flat angles C4'-P-C4' energy: -54.141 flat angles P-C4'-P energy: -36.117 tors. eta vs tors. theta energy: -49.676 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: 6, replica: 5 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -577.132005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.132005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.132005 (E_RNA) where: Base-Base interactions energy: -366.260 where: short stacking energy: -169.787 Base-Backbone interact. energy: 2.681 local terms energy: -213.552647 where: bonds (distance) C4'-P energy: -57.914 bonds (distance) P-C4' energy: -44.200 flat angles C4'-P-C4' energy: -49.266 flat angles P-C4'-P energy: -25.227 tors. eta vs tors. theta energy: -36.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -488.855940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.855940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.855940 (E_RNA) where: Base-Base interactions energy: -291.488 where: short stacking energy: -141.067 Base-Backbone interact. energy: 0.989 local terms energy: -198.356078 where: bonds (distance) C4'-P energy: -48.525 bonds (distance) P-C4' energy: -40.291 flat angles C4'-P-C4' energy: -45.325 flat angles P-C4'-P energy: -31.532 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: 8, replica: 9 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -305.285795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.285795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.285795 (E_RNA) where: Base-Base interactions energy: -135.151 where: short stacking energy: -119.978 Base-Backbone interact. energy: 2.360 local terms energy: -172.495078 where: bonds (distance) C4'-P energy: -38.611 bonds (distance) P-C4' energy: -47.045 flat angles C4'-P-C4' energy: -41.412 flat angles P-C4'-P energy: -23.065 tors. eta vs tors. theta energy: -22.363 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: 10 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -310.916254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.916254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.916254 (E_RNA) where: Base-Base interactions energy: -145.949 where: short stacking energy: -94.440 Base-Backbone interact. energy: -0.129 local terms energy: -164.838126 where: bonds (distance) C4'-P energy: -41.419 bonds (distance) P-C4' energy: -39.960 flat angles C4'-P-C4' energy: -44.359 flat angles P-C4'-P energy: -29.354 tors. eta vs tors. theta energy: -9.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -271.602255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.602255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.602255 (E_RNA) where: Base-Base interactions energy: -123.844 where: short stacking energy: -83.187 Base-Backbone interact. energy: -2.292 local terms energy: -145.466382 where: bonds (distance) C4'-P energy: -34.484 bonds (distance) P-C4' energy: -46.173 flat angles C4'-P-C4' energy: -42.922 flat angles P-C4'-P energy: -16.062 tors. eta vs tors. theta energy: -5.825 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: 1, replica: 8 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -826.431604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.431604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.431604 (E_RNA) where: Base-Base interactions energy: -551.665 where: short stacking energy: -260.200 Base-Backbone interact. energy: -0.106 local terms energy: -274.661060 where: bonds (distance) C4'-P energy: -48.279 bonds (distance) P-C4' energy: -51.030 flat angles C4'-P-C4' energy: -63.743 flat angles P-C4'-P energy: -36.803 tors. eta vs tors. theta energy: -74.806 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: 7 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -779.113805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.113805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.113805 (E_RNA) where: Base-Base interactions energy: -530.499 where: short stacking energy: -220.999 Base-Backbone interact. energy: -1.143 local terms energy: -247.471718 where: bonds (distance) C4'-P energy: -47.026 bonds (distance) P-C4' energy: -54.136 flat angles C4'-P-C4' energy: -53.343 flat angles P-C4'-P energy: -41.223 tors. eta vs tors. theta energy: -51.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -708.442525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.442525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.442525 (E_RNA) where: Base-Base interactions energy: -471.221 where: short stacking energy: -234.232 Base-Backbone interact. energy: -0.366 local terms energy: -236.856097 where: bonds (distance) C4'-P energy: -45.185 bonds (distance) P-C4' energy: -37.641 flat angles C4'-P-C4' energy: -52.037 flat angles P-C4'-P energy: -39.465 tors. eta vs tors. theta energy: -62.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -625.030021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.030021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.030021 (E_RNA) where: Base-Base interactions energy: -391.347 where: short stacking energy: -186.340 Base-Backbone interact. energy: -0.583 local terms energy: -233.099927 where: bonds (distance) C4'-P energy: -53.004 bonds (distance) P-C4' energy: -48.813 flat angles C4'-P-C4' energy: -52.583 flat angles P-C4'-P energy: -38.308 tors. eta vs tors. theta energy: -40.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -621.608811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.608811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.608811 (E_RNA) where: Base-Base interactions energy: -398.658 where: short stacking energy: -190.296 Base-Backbone interact. energy: -0.403 local terms energy: -222.547626 where: bonds (distance) C4'-P energy: -47.579 bonds (distance) P-C4' energy: -47.239 flat angles C4'-P-C4' energy: -46.953 flat angles P-C4'-P energy: -32.124 tors. eta vs tors. theta energy: -48.653 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: 1 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -629.334659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.334659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.334659 (E_RNA) where: Base-Base interactions energy: -403.556 where: short stacking energy: -183.128 Base-Backbone interact. energy: -1.214 local terms energy: -224.565027 where: bonds (distance) C4'-P energy: -46.349 bonds (distance) P-C4' energy: -50.028 flat angles C4'-P-C4' energy: -53.809 flat angles P-C4'-P energy: -21.683 tors. eta vs tors. theta energy: -52.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -465.202356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.202356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.202356 (E_RNA) where: Base-Base interactions energy: -266.048 where: short stacking energy: -142.176 Base-Backbone interact. energy: 0.533 local terms energy: -199.687915 where: bonds (distance) C4'-P energy: -51.239 bonds (distance) P-C4' energy: -52.048 flat angles C4'-P-C4' energy: -43.873 flat angles P-C4'-P energy: -27.993 tors. eta vs tors. theta energy: -24.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -278.718389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.718389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.718389 (E_RNA) where: Base-Base interactions energy: -109.466 where: short stacking energy: -94.151 Base-Backbone interact. energy: 0.933 local terms energy: -170.185349 where: bonds (distance) C4'-P energy: -47.437 bonds (distance) P-C4' energy: -42.965 flat angles C4'-P-C4' energy: -37.183 flat angles P-C4'-P energy: -32.244 tors. eta vs tors. theta energy: -10.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -299.263396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.263396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.263396 (E_RNA) where: Base-Base interactions energy: -160.498 where: short stacking energy: -90.665 Base-Backbone interact. energy: 0.477 local terms energy: -139.241507 where: bonds (distance) C4'-P energy: -25.320 bonds (distance) P-C4' energy: -47.178 flat angles C4'-P-C4' energy: -35.595 flat angles P-C4'-P energy: -23.234 tors. eta vs tors. theta energy: -7.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -268.400269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.400269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.400269 (E_RNA) where: Base-Base interactions energy: -125.511 where: short stacking energy: -78.705 Base-Backbone interact. energy: 1.168 local terms energy: -144.057472 where: bonds (distance) C4'-P energy: -47.829 bonds (distance) P-C4' energy: -31.311 flat angles C4'-P-C4' energy: -39.889 flat angles P-C4'-P energy: -18.274 tors. eta vs tors. theta energy: -6.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -806.378101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.378101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.378101 (E_RNA) where: Base-Base interactions energy: -550.566 where: short stacking energy: -260.987 Base-Backbone interact. energy: -0.890 local terms energy: -254.922125 where: bonds (distance) C4'-P energy: -42.766 bonds (distance) P-C4' energy: -42.901 flat angles C4'-P-C4' energy: -61.167 flat angles P-C4'-P energy: -38.638 tors. eta vs tors. theta energy: -69.450 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: 2, replica: 7 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -753.261002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.261002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.261002 (E_RNA) where: Base-Base interactions energy: -489.448 where: short stacking energy: -211.533 Base-Backbone interact. energy: -2.345 local terms energy: -261.468704 where: bonds (distance) C4'-P energy: -53.562 bonds (distance) P-C4' energy: -55.100 flat angles C4'-P-C4' energy: -55.753 flat angles P-C4'-P energy: -42.646 tors. eta vs tors. theta energy: -54.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -701.189863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.189863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.189863 (E_RNA) where: Base-Base interactions energy: -455.636 where: short stacking energy: -204.500 Base-Backbone interact. energy: 2.796 local terms energy: -248.349997 where: bonds (distance) C4'-P energy: -50.346 bonds (distance) P-C4' energy: -54.530 flat angles C4'-P-C4' energy: -53.656 flat angles P-C4'-P energy: -38.854 tors. eta vs tors. theta energy: -50.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -634.297803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.297803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.297803 (E_RNA) where: Base-Base interactions energy: -406.646 where: short stacking energy: -193.911 Base-Backbone interact. energy: -0.317 local terms energy: -227.335197 where: bonds (distance) C4'-P energy: -47.950 bonds (distance) P-C4' energy: -50.126 flat angles C4'-P-C4' energy: -49.707 flat angles P-C4'-P energy: -31.876 tors. eta vs tors. theta energy: -47.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -630.654822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.654822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.654822 (E_RNA) where: Base-Base interactions energy: -400.492 where: short stacking energy: -179.150 Base-Backbone interact. energy: -0.992 local terms energy: -229.171206 where: bonds (distance) C4'-P energy: -51.906 bonds (distance) P-C4' energy: -52.329 flat angles C4'-P-C4' energy: -46.623 flat angles P-C4'-P energy: -24.997 tors. eta vs tors. theta energy: -53.315 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: 6, replica: 1 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -613.831772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.831772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.831772 (E_RNA) where: Base-Base interactions energy: -384.427 where: short stacking energy: -179.560 Base-Backbone interact. energy: 0.672 local terms energy: -230.076961 where: bonds (distance) C4'-P energy: -59.716 bonds (distance) P-C4' energy: -46.622 flat angles C4'-P-C4' energy: -46.051 flat angles P-C4'-P energy: -32.919 tors. eta vs tors. theta energy: -44.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -462.606052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.606052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.606052 (E_RNA) where: Base-Base interactions energy: -264.524 where: short stacking energy: -134.317 Base-Backbone interact. energy: -0.294 local terms energy: -197.787866 where: bonds (distance) C4'-P energy: -46.519 bonds (distance) P-C4' energy: -41.874 flat angles C4'-P-C4' energy: -52.370 flat angles P-C4'-P energy: -30.907 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: 8, replica: 10 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -318.621603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.621603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.621603 (E_RNA) where: Base-Base interactions energy: -152.145 where: short stacking energy: -91.778 Base-Backbone interact. energy: -1.110 local terms energy: -165.365801 where: bonds (distance) C4'-P energy: -49.414 bonds (distance) P-C4' energy: -47.949 flat angles C4'-P-C4' energy: -44.817 flat angles P-C4'-P energy: -17.608 tors. eta vs tors. theta energy: -5.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -245.881175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.881175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.881175 (E_RNA) where: Base-Base interactions energy: -102.153 where: short stacking energy: -95.384 Base-Backbone interact. energy: 0.546 local terms energy: -144.274755 where: bonds (distance) C4'-P energy: -37.768 bonds (distance) P-C4' energy: -47.936 flat angles C4'-P-C4' energy: -42.220 flat angles P-C4'-P energy: -21.274 tors. eta vs tors. theta energy: 4.924 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: 10, replica: 4 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -267.436446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.436446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.436446 (E_RNA) where: Base-Base interactions energy: -130.883 where: short stacking energy: -73.795 Base-Backbone interact. energy: 0.078 local terms energy: -136.631587 where: bonds (distance) C4'-P energy: -38.922 bonds (distance) P-C4' energy: -46.499 flat angles C4'-P-C4' energy: -39.008 flat angles P-C4'-P energy: -21.849 tors. eta vs tors. theta energy: 9.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -813.058646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.058646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.058646 (E_RNA) where: Base-Base interactions energy: -536.219 where: short stacking energy: -245.285 Base-Backbone interact. energy: -3.606 local terms energy: -273.234366 where: bonds (distance) C4'-P energy: -52.743 bonds (distance) P-C4' energy: -58.717 flat angles C4'-P-C4' energy: -64.679 flat angles P-C4'-P energy: -38.694 tors. eta vs tors. theta energy: -58.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -743.185155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.185155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.185155 (E_RNA) where: Base-Base interactions energy: -496.831 where: short stacking energy: -214.160 Base-Backbone interact. energy: 3.440 local terms energy: -249.793833 where: bonds (distance) C4'-P energy: -53.773 bonds (distance) P-C4' energy: -56.633 flat angles C4'-P-C4' energy: -53.016 flat angles P-C4'-P energy: -33.415 tors. eta vs tors. theta energy: -52.956 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: 2 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -657.376906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.376906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.376906 (E_RNA) where: Base-Base interactions energy: -415.926 where: short stacking energy: -200.043 Base-Backbone interact. energy: -0.277 local terms energy: -241.173710 where: bonds (distance) C4'-P energy: -47.820 bonds (distance) P-C4' energy: -53.415 flat angles C4'-P-C4' energy: -46.587 flat angles P-C4'-P energy: -40.858 tors. eta vs tors. theta energy: -52.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -682.176449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.176449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.176449 (E_RNA) where: Base-Base interactions energy: -452.187 where: short stacking energy: -216.064 Base-Backbone interact. energy: 1.832 local terms energy: -231.821526 where: bonds (distance) C4'-P energy: -50.421 bonds (distance) P-C4' energy: -49.226 flat angles C4'-P-C4' energy: -48.586 flat angles P-C4'-P energy: -40.736 tors. eta vs tors. theta energy: -42.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -639.792859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.792859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.792859 (E_RNA) where: Base-Base interactions energy: -413.192 where: short stacking energy: -179.595 Base-Backbone interact. energy: -1.126 local terms energy: -225.475471 where: bonds (distance) C4'-P energy: -42.618 bonds (distance) P-C4' energy: -45.163 flat angles C4'-P-C4' energy: -55.927 flat angles P-C4'-P energy: -35.751 tors. eta vs tors. theta energy: -46.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -608.028172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.028172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.028172 (E_RNA) where: Base-Base interactions energy: -380.243 where: short stacking energy: -180.196 Base-Backbone interact. energy: 0.884 local terms energy: -228.668968 where: bonds (distance) C4'-P energy: -45.805 bonds (distance) P-C4' energy: -55.059 flat angles C4'-P-C4' energy: -50.898 flat angles P-C4'-P energy: -32.392 tors. eta vs tors. theta energy: -44.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -474.629091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.629091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.629091 (E_RNA) where: Base-Base interactions energy: -280.864 where: short stacking energy: -139.592 Base-Backbone interact. energy: -1.217 local terms energy: -192.548522 where: bonds (distance) C4'-P energy: -47.050 bonds (distance) P-C4' energy: -48.705 flat angles C4'-P-C4' energy: -41.147 flat angles P-C4'-P energy: -31.164 tors. eta vs tors. theta energy: -24.483 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: 10 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -337.320733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.320733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.320733 (E_RNA) where: Base-Base interactions energy: -169.989 where: short stacking energy: -110.501 Base-Backbone interact. energy: -1.080 local terms energy: -166.251199 where: bonds (distance) C4'-P energy: -40.347 bonds (distance) P-C4' energy: -41.437 flat angles C4'-P-C4' energy: -42.827 flat angles P-C4'-P energy: -26.619 tors. eta vs tors. theta energy: -15.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -294.998569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.998569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.998569 (E_RNA) where: Base-Base interactions energy: -153.346 where: short stacking energy: -95.531 Base-Backbone interact. energy: -1.053 local terms energy: -140.599761 where: bonds (distance) C4'-P energy: -44.764 bonds (distance) P-C4' energy: -33.906 flat angles C4'-P-C4' energy: -32.485 flat angles P-C4'-P energy: -25.150 tors. eta vs tors. theta energy: -4.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -257.116456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.116456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.116456 (E_RNA) where: Base-Base interactions energy: -105.663 where: short stacking energy: -55.717 Base-Backbone interact. energy: 2.440 local terms energy: -153.893407 where: bonds (distance) C4'-P energy: -31.648 bonds (distance) P-C4' energy: -46.066 flat angles C4'-P-C4' energy: -43.486 flat angles P-C4'-P energy: -29.172 tors. eta vs tors. theta energy: -3.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -794.742097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.742097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.742097 (E_RNA) where: Base-Base interactions energy: -532.465 where: short stacking energy: -243.866 Base-Backbone interact. energy: -1.917 local terms energy: -260.360572 where: bonds (distance) C4'-P energy: -54.222 bonds (distance) P-C4' energy: -46.439 flat angles C4'-P-C4' energy: -53.782 flat angles P-C4'-P energy: -37.421 tors. eta vs tors. theta energy: -68.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -740.287141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.287141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.287141 (E_RNA) where: Base-Base interactions energy: -504.308 where: short stacking energy: -203.548 Base-Backbone interact. energy: 0.327 local terms energy: -236.306800 where: bonds (distance) C4'-P energy: -54.904 bonds (distance) P-C4' energy: -46.927 flat angles C4'-P-C4' energy: -47.223 flat angles P-C4'-P energy: -40.698 tors. eta vs tors. theta energy: -46.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -696.257179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.257179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.257179 (E_RNA) where: Base-Base interactions energy: -445.343 where: short stacking energy: -200.033 Base-Backbone interact. energy: -2.642 local terms energy: -248.271685 where: bonds (distance) C4'-P energy: -52.257 bonds (distance) P-C4' energy: -53.574 flat angles C4'-P-C4' energy: -53.681 flat angles P-C4'-P energy: -32.098 tors. eta vs tors. theta energy: -56.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -693.233825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.233825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.233825 (E_RNA) where: Base-Base interactions energy: -463.376 where: short stacking energy: -198.089 Base-Backbone interact. energy: 0.217 local terms energy: -230.075335 where: bonds (distance) C4'-P energy: -47.139 bonds (distance) P-C4' energy: -46.760 flat angles C4'-P-C4' energy: -52.565 flat angles P-C4'-P energy: -29.971 tors. eta vs tors. theta energy: -53.640 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: 5 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -650.147758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.147758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.147758 (E_RNA) where: Base-Base interactions energy: -436.407 where: short stacking energy: -190.191 Base-Backbone interact. energy: -0.698 local terms energy: -213.043301 where: bonds (distance) C4'-P energy: -45.679 bonds (distance) P-C4' energy: -43.142 flat angles C4'-P-C4' energy: -43.505 flat angles P-C4'-P energy: -34.384 tors. eta vs tors. theta energy: -46.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -596.699975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.699975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.699975 (E_RNA) where: Base-Base interactions energy: -384.897 where: short stacking energy: -178.165 Base-Backbone interact. energy: -0.477 local terms energy: -211.326641 where: bonds (distance) C4'-P energy: -44.889 bonds (distance) P-C4' energy: -51.763 flat angles C4'-P-C4' energy: -47.346 flat angles P-C4'-P energy: -24.136 tors. eta vs tors. theta energy: -43.193 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: 7, replica: 3 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -462.365119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.365119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.365119 (E_RNA) where: Base-Base interactions energy: -288.896 where: short stacking energy: -135.861 Base-Backbone interact. energy: 7.047 local terms energy: -180.516163 where: bonds (distance) C4'-P energy: -48.942 bonds (distance) P-C4' energy: -44.145 flat angles C4'-P-C4' energy: -41.458 flat angles P-C4'-P energy: -28.216 tors. eta vs tors. theta energy: -17.755 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: 4 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -326.873445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.873445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.873445 (E_RNA) where: Base-Base interactions energy: -162.510 where: short stacking energy: -94.318 Base-Backbone interact. energy: -0.958 local terms energy: -163.405801 where: bonds (distance) C4'-P energy: -39.303 bonds (distance) P-C4' energy: -50.224 flat angles C4'-P-C4' energy: -45.232 flat angles P-C4'-P energy: -25.108 tors. eta vs tors. theta energy: -3.538 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: 10 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -291.849748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.849748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.849748 (E_RNA) where: Base-Base interactions energy: -119.065 where: short stacking energy: -67.234 Base-Backbone interact. energy: 2.143 local terms energy: -174.928361 where: bonds (distance) C4'-P energy: -43.397 bonds (distance) P-C4' energy: -56.976 flat angles C4'-P-C4' energy: -43.871 flat angles P-C4'-P energy: -31.494 tors. eta vs tors. theta energy: 0.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -213.225878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.225878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.225878 (E_RNA) where: Base-Base interactions energy: -76.853 where: short stacking energy: -72.034 Base-Backbone interact. energy: 0.837 local terms energy: -137.209461 where: bonds (distance) C4'-P energy: -32.153 bonds (distance) P-C4' energy: -40.564 flat angles C4'-P-C4' energy: -33.226 flat angles P-C4'-P energy: -28.753 tors. eta vs tors. theta energy: -2.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -806.925101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.925101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.925101 (E_RNA) where: Base-Base interactions energy: -536.780 where: short stacking energy: -257.121 Base-Backbone interact. energy: -2.187 local terms energy: -267.958390 where: bonds (distance) C4'-P energy: -46.186 bonds (distance) P-C4' energy: -47.459 flat angles C4'-P-C4' energy: -61.906 flat angles P-C4'-P energy: -39.885 tors. eta vs tors. theta energy: -72.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -755.318394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.318394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.318394 (E_RNA) where: Base-Base interactions energy: -527.050 where: short stacking energy: -216.826 Base-Backbone interact. energy: 1.429 local terms energy: -229.697442 where: bonds (distance) C4'-P energy: -51.040 bonds (distance) P-C4' energy: -36.210 flat angles C4'-P-C4' energy: -53.230 flat angles P-C4'-P energy: -39.818 tors. eta vs tors. theta energy: -49.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -723.815271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.815271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.815271 (E_RNA) where: Base-Base interactions energy: -485.723 where: short stacking energy: -211.593 Base-Backbone interact. energy: 0.729 local terms energy: -238.821134 where: bonds (distance) C4'-P energy: -43.299 bonds (distance) P-C4' energy: -53.580 flat angles C4'-P-C4' energy: -54.246 flat angles P-C4'-P energy: -29.058 tors. eta vs tors. theta energy: -58.638 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: 46 Temperature: 1.050000 Total energy: -649.269754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.269754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.269754 (E_RNA) where: Base-Base interactions energy: -425.971 where: short stacking energy: -213.198 Base-Backbone interact. energy: -0.446 local terms energy: -222.852416 where: bonds (distance) C4'-P energy: -42.316 bonds (distance) P-C4' energy: -41.637 flat angles C4'-P-C4' energy: -53.117 flat angles P-C4'-P energy: -35.325 tors. eta vs tors. theta energy: -50.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -670.190211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.190211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.190211 (E_RNA) where: Base-Base interactions energy: -446.597 where: short stacking energy: -186.124 Base-Backbone interact. energy: -0.256 local terms energy: -223.337004 where: bonds (distance) C4'-P energy: -44.257 bonds (distance) P-C4' energy: -51.422 flat angles C4'-P-C4' energy: -46.638 flat angles P-C4'-P energy: -34.404 tors. eta vs tors. theta energy: -46.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -628.261863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.261863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.261863 (E_RNA) where: Base-Base interactions energy: -407.639 where: short stacking energy: -194.338 Base-Backbone interact. energy: -1.558 local terms energy: -219.065098 where: bonds (distance) C4'-P energy: -43.370 bonds (distance) P-C4' energy: -49.706 flat angles C4'-P-C4' energy: -48.741 flat angles P-C4'-P energy: -29.162 tors. eta vs tors. theta energy: -48.085 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: 7, replica: 3 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -500.404929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.404929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.404929 (E_RNA) where: Base-Base interactions energy: -308.770 where: short stacking energy: -142.976 Base-Backbone interact. energy: -0.158 local terms energy: -191.476955 where: bonds (distance) C4'-P energy: -32.780 bonds (distance) P-C4' energy: -52.612 flat angles C4'-P-C4' energy: -51.264 flat angles P-C4'-P energy: -25.064 tors. eta vs tors. theta energy: -29.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -316.097071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.097071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.097071 (E_RNA) where: Base-Base interactions energy: -155.952 where: short stacking energy: -95.718 Base-Backbone interact. energy: -0.105 local terms energy: -160.040272 where: bonds (distance) C4'-P energy: -44.249 bonds (distance) P-C4' energy: -45.773 flat angles C4'-P-C4' energy: -36.238 flat angles P-C4'-P energy: -20.470 tors. eta vs tors. theta energy: -13.310 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: 9, replica: 10 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -305.116866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.116866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.116866 (E_RNA) where: Base-Base interactions energy: -138.639 where: short stacking energy: -93.644 Base-Backbone interact. energy: 0.212 local terms energy: -166.689488 where: bonds (distance) C4'-P energy: -43.209 bonds (distance) P-C4' energy: -47.624 flat angles C4'-P-C4' energy: -48.800 flat angles P-C4'-P energy: -17.104 tors. eta vs tors. theta energy: -9.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -220.244564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.244564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.244564 (E_RNA) where: Base-Base interactions energy: -83.427 where: short stacking energy: -70.920 Base-Backbone interact. energy: -0.754 local terms energy: -136.063984 where: bonds (distance) C4'-P energy: -38.653 bonds (distance) P-C4' energy: -42.055 flat angles C4'-P-C4' energy: -32.256 flat angles P-C4'-P energy: -28.690 tors. eta vs tors. theta energy: 5.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -817.616073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.616073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.616073 (E_RNA) where: Base-Base interactions energy: -546.261 where: short stacking energy: -228.561 Base-Backbone interact. energy: -1.325 local terms energy: -270.030825 where: bonds (distance) C4'-P energy: -50.579 bonds (distance) P-C4' energy: -57.750 flat angles C4'-P-C4' energy: -61.498 flat angles P-C4'-P energy: -31.618 tors. eta vs tors. theta energy: -68.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -761.948896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.948896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.948896 (E_RNA) where: Base-Base interactions energy: -521.531 where: short stacking energy: -214.103 Base-Backbone interact. energy: -0.762 local terms energy: -239.655680 where: bonds (distance) C4'-P energy: -51.668 bonds (distance) P-C4' energy: -51.393 flat angles C4'-P-C4' energy: -47.648 flat angles P-C4'-P energy: -31.216 tors. eta vs tors. theta energy: -57.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -719.988802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.988802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.988802 (E_RNA) where: Base-Base interactions energy: -480.880 where: short stacking energy: -226.734 Base-Backbone interact. energy: -3.072 local terms energy: -236.036506 where: bonds (distance) C4'-P energy: -50.482 bonds (distance) P-C4' energy: -41.073 flat angles C4'-P-C4' energy: -51.196 flat angles P-C4'-P energy: -35.667 tors. eta vs tors. theta energy: -57.620 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: 2 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -645.568003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.568003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.568003 (E_RNA) where: Base-Base interactions energy: -401.472 where: short stacking energy: -193.552 Base-Backbone interact. energy: -1.943 local terms energy: -242.153098 where: bonds (distance) C4'-P energy: -46.682 bonds (distance) P-C4' energy: -50.593 flat angles C4'-P-C4' energy: -51.174 flat angles P-C4'-P energy: -42.260 tors. eta vs tors. theta energy: -51.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -627.976741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.976741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.976741 (E_RNA) where: Base-Base interactions energy: -420.462 where: short stacking energy: -194.251 Base-Backbone interact. energy: 3.035 local terms energy: -210.550319 where: bonds (distance) C4'-P energy: -40.153 bonds (distance) P-C4' energy: -35.218 flat angles C4'-P-C4' energy: -54.833 flat angles P-C4'-P energy: -31.130 tors. eta vs tors. theta energy: -49.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -589.921488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.921488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.921488 (E_RNA) where: Base-Base interactions energy: -365.342 where: short stacking energy: -179.296 Base-Backbone interact. energy: -1.626 local terms energy: -222.953197 where: bonds (distance) C4'-P energy: -48.941 bonds (distance) P-C4' energy: -53.255 flat angles C4'-P-C4' energy: -49.208 flat angles P-C4'-P energy: -26.882 tors. eta vs tors. theta energy: -44.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -487.723153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.723153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.723153 (E_RNA) where: Base-Base interactions energy: -318.178 where: short stacking energy: -156.228 Base-Backbone interact. energy: 1.442 local terms energy: -170.987781 where: bonds (distance) C4'-P energy: -43.668 bonds (distance) P-C4' energy: -43.158 flat angles C4'-P-C4' energy: -40.459 flat angles P-C4'-P energy: -18.269 tors. eta vs tors. theta energy: -25.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -323.851374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.851374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.851374 (E_RNA) where: Base-Base interactions energy: -170.218 where: short stacking energy: -93.667 Base-Backbone interact. energy: 0.754 local terms energy: -154.387499 where: bonds (distance) C4'-P energy: -45.925 bonds (distance) P-C4' energy: -49.400 flat angles C4'-P-C4' energy: -42.572 flat angles P-C4'-P energy: -15.581 tors. eta vs tors. theta energy: -0.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -319.160054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.160054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.160054 (E_RNA) where: Base-Base interactions energy: -167.367 where: short stacking energy: -79.551 Base-Backbone interact. energy: -1.115 local terms energy: -150.677962 where: bonds (distance) C4'-P energy: -37.301 bonds (distance) P-C4' energy: -30.788 flat angles C4'-P-C4' energy: -43.163 flat angles P-C4'-P energy: -37.050 tors. eta vs tors. theta energy: -2.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -221.551637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.551637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.551637 (E_RNA) where: Base-Base interactions energy: -88.998 where: short stacking energy: -74.409 Base-Backbone interact. energy: -0.803 local terms energy: -131.750595 where: bonds (distance) C4'-P energy: -39.081 bonds (distance) P-C4' energy: -43.833 flat angles C4'-P-C4' energy: -33.549 flat angles P-C4'-P energy: -23.641 tors. eta vs tors. theta energy: 8.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -833.781357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.781357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.781357 (E_RNA) where: Base-Base interactions energy: -568.874 where: short stacking energy: -245.550 Base-Backbone interact. energy: -2.647 local terms energy: -262.260333 where: bonds (distance) C4'-P energy: -51.483 bonds (distance) P-C4' energy: -47.902 flat angles C4'-P-C4' energy: -56.129 flat angles P-C4'-P energy: -39.771 tors. eta vs tors. theta energy: -66.975 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: 2, replica: 7 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -774.718366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.718366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.718366 (E_RNA) where: Base-Base interactions energy: -523.212 where: short stacking energy: -218.156 Base-Backbone interact. energy: -1.779 local terms energy: -249.727151 where: bonds (distance) C4'-P energy: -42.005 bonds (distance) P-C4' energy: -49.576 flat angles C4'-P-C4' energy: -62.242 flat angles P-C4'-P energy: -38.004 tors. eta vs tors. theta energy: -57.901 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: 48 Temperature: 1.000000 Total energy: -739.321935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.321935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.321935 (E_RNA) where: Base-Base interactions energy: -497.282 where: short stacking energy: -232.459 Base-Backbone interact. energy: -0.411 local terms energy: -241.629157 where: bonds (distance) C4'-P energy: -41.643 bonds (distance) P-C4' energy: -45.395 flat angles C4'-P-C4' energy: -51.475 flat angles P-C4'-P energy: -42.294 tors. eta vs tors. theta energy: -60.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -658.029107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.029107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.029107 (E_RNA) where: Base-Base interactions energy: -429.541 where: short stacking energy: -202.972 Base-Backbone interact. energy: -1.578 local terms energy: -226.910101 where: bonds (distance) C4'-P energy: -41.328 bonds (distance) P-C4' energy: -44.636 flat angles C4'-P-C4' energy: -47.211 flat angles P-C4'-P energy: -36.020 tors. eta vs tors. theta energy: -57.715 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: 5 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -636.312730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.312730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.312730 (E_RNA) where: Base-Base interactions energy: -391.983 where: short stacking energy: -190.853 Base-Backbone interact. energy: 0.225 local terms energy: -244.554919 where: bonds (distance) C4'-P energy: -47.774 bonds (distance) P-C4' energy: -60.089 flat angles C4'-P-C4' energy: -55.918 flat angles P-C4'-P energy: -28.851 tors. eta vs tors. theta energy: -51.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -599.131277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.131277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.131277 (E_RNA) where: Base-Base interactions energy: -383.336 where: short stacking energy: -178.940 Base-Backbone interact. energy: 2.456 local terms energy: -218.250942 where: bonds (distance) C4'-P energy: -43.318 bonds (distance) P-C4' energy: -45.671 flat angles C4'-P-C4' energy: -53.040 flat angles P-C4'-P energy: -35.564 tors. eta vs tors. theta energy: -40.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -501.478631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.478631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.478631 (E_RNA) where: Base-Base interactions energy: -330.831 where: short stacking energy: -130.339 Base-Backbone interact. energy: 1.370 local terms energy: -172.017966 where: bonds (distance) C4'-P energy: -36.663 bonds (distance) P-C4' energy: -52.251 flat angles C4'-P-C4' energy: -40.950 flat angles P-C4'-P energy: -21.267 tors. eta vs tors. theta energy: -20.888 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: 8, replica: 10 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -378.467786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.467786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.467786 (E_RNA) where: Base-Base interactions energy: -213.559 where: short stacking energy: -110.667 Base-Backbone interact. energy: -1.296 local terms energy: -163.613177 where: bonds (distance) C4'-P energy: -33.147 bonds (distance) P-C4' energy: -51.267 flat angles C4'-P-C4' energy: -39.979 flat angles P-C4'-P energy: -28.914 tors. eta vs tors. theta energy: -10.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -311.672775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.672775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.672775 (E_RNA) where: Base-Base interactions energy: -162.682 where: short stacking energy: -87.681 Base-Backbone interact. energy: 0.226 local terms energy: -149.216763 where: bonds (distance) C4'-P energy: -42.732 bonds (distance) P-C4' energy: -52.318 flat angles C4'-P-C4' energy: -28.448 flat angles P-C4'-P energy: -25.567 tors. eta vs tors. theta energy: -0.152 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: 9 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -235.297381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.297381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.297381 (E_RNA) where: Base-Base interactions energy: -95.568 where: short stacking energy: -66.037 Base-Backbone interact. energy: -1.287 local terms energy: -138.441601 where: bonds (distance) C4'-P energy: -37.522 bonds (distance) P-C4' energy: -32.654 flat angles C4'-P-C4' energy: -35.073 flat angles P-C4'-P energy: -33.764 tors. eta vs tors. theta energy: 0.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -850.798794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.798794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.798794 (E_RNA) where: Base-Base interactions energy: -566.907 where: short stacking energy: -252.227 Base-Backbone interact. energy: -1.414 local terms energy: -282.477154 where: bonds (distance) C4'-P energy: -53.568 bonds (distance) P-C4' energy: -53.903 flat angles C4'-P-C4' energy: -64.297 flat angles P-C4'-P energy: -39.158 tors. eta vs tors. theta energy: -71.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -763.433170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.433170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.433170 (E_RNA) where: Base-Base interactions energy: -518.992 where: short stacking energy: -212.276 Base-Backbone interact. energy: -0.001 local terms energy: -244.440428 where: bonds (distance) C4'-P energy: -52.729 bonds (distance) P-C4' energy: -48.030 flat angles C4'-P-C4' energy: -52.584 flat angles P-C4'-P energy: -39.113 tors. eta vs tors. theta energy: -51.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -733.379497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.379497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.379497 (E_RNA) where: Base-Base interactions energy: -485.884 where: short stacking energy: -230.103 Base-Backbone interact. energy: 0.148 local terms energy: -247.643294 where: bonds (distance) C4'-P energy: -40.696 bonds (distance) P-C4' energy: -50.768 flat angles C4'-P-C4' energy: -57.467 flat angles P-C4'-P energy: -34.640 tors. eta vs tors. theta energy: -64.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -641.176197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.176197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.176197 (E_RNA) where: Base-Base interactions energy: -406.413 where: short stacking energy: -207.333 Base-Backbone interact. energy: -0.402 local terms energy: -234.360909 where: bonds (distance) C4'-P energy: -49.464 bonds (distance) P-C4' energy: -47.550 flat angles C4'-P-C4' energy: -52.023 flat angles P-C4'-P energy: -27.403 tors. eta vs tors. theta energy: -57.922 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: 5, replica: 2 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -666.760798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.760798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.760798 (E_RNA) where: Base-Base interactions energy: -432.997 where: short stacking energy: -174.419 Base-Backbone interact. energy: 0.419 local terms energy: -234.182987 where: bonds (distance) C4'-P energy: -43.360 bonds (distance) P-C4' energy: -51.291 flat angles C4'-P-C4' energy: -62.492 flat angles P-C4'-P energy: -30.921 tors. eta vs tors. theta energy: -46.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -609.096138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.096138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.096138 (E_RNA) where: Base-Base interactions energy: -382.583 where: short stacking energy: -178.895 Base-Backbone interact. energy: -0.685 local terms energy: -225.827695 where: bonds (distance) C4'-P energy: -45.406 bonds (distance) P-C4' energy: -45.620 flat angles C4'-P-C4' energy: -54.498 flat angles P-C4'-P energy: -34.520 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: 7, replica: 3 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -528.144156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.144156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.144156 (E_RNA) where: Base-Base interactions energy: -329.118 where: short stacking energy: -150.670 Base-Backbone interact. energy: -0.556 local terms energy: -198.470604 where: bonds (distance) C4'-P energy: -47.098 bonds (distance) P-C4' energy: -40.032 flat angles C4'-P-C4' energy: -51.197 flat angles P-C4'-P energy: -28.915 tors. eta vs tors. theta energy: -31.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -326.526334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.526334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.526334 (E_RNA) where: Base-Base interactions energy: -157.702 where: short stacking energy: -100.353 Base-Backbone interact. energy: -1.472 local terms energy: -167.352095 where: bonds (distance) C4'-P energy: -49.198 bonds (distance) P-C4' energy: -38.758 flat angles C4'-P-C4' energy: -49.281 flat angles P-C4'-P energy: -19.418 tors. eta vs tors. theta energy: -10.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -294.565898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.565898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.565898 (E_RNA) where: Base-Base interactions energy: -141.339 where: short stacking energy: -77.024 Base-Backbone interact. energy: 0.303 local terms energy: -153.530055 where: bonds (distance) C4'-P energy: -46.328 bonds (distance) P-C4' energy: -42.357 flat angles C4'-P-C4' energy: -34.958 flat angles P-C4'-P energy: -27.372 tors. eta vs tors. theta energy: -2.514 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: 9 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -238.945087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.945087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.945087 (E_RNA) where: Base-Base interactions energy: -81.453 where: short stacking energy: -52.159 Base-Backbone interact. energy: -1.277 local terms energy: -156.215233 where: bonds (distance) C4'-P energy: -48.017 bonds (distance) P-C4' energy: -48.978 flat angles C4'-P-C4' energy: -40.420 flat angles P-C4'-P energy: -17.826 tors. eta vs tors. theta energy: -0.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -845.333886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.333886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.333886 (E_RNA) where: Base-Base interactions energy: -575.291 where: short stacking energy: -258.037 Base-Backbone interact. energy: -0.596 local terms energy: -269.446789 where: bonds (distance) C4'-P energy: -53.703 bonds (distance) P-C4' energy: -47.822 flat angles C4'-P-C4' energy: -56.431 flat angles P-C4'-P energy: -38.186 tors. eta vs tors. theta energy: -73.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -779.018706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.018706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.018706 (E_RNA) where: Base-Base interactions energy: -544.487 where: short stacking energy: -217.884 Base-Backbone interact. energy: -1.899 local terms energy: -232.633295 where: bonds (distance) C4'-P energy: -47.350 bonds (distance) P-C4' energy: -49.224 flat angles C4'-P-C4' energy: -54.996 flat angles P-C4'-P energy: -27.349 tors. eta vs tors. theta energy: -53.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -754.759496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.759496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.759496 (E_RNA) where: Base-Base interactions energy: -504.828 where: short stacking energy: -217.758 Base-Backbone interact. energy: -0.708 local terms energy: -249.224206 where: bonds (distance) C4'-P energy: -48.111 bonds (distance) P-C4' energy: -53.561 flat angles C4'-P-C4' energy: -53.304 flat angles P-C4'-P energy: -36.324 tors. eta vs tors. theta energy: -57.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -654.272845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.272845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.272845 (E_RNA) where: Base-Base interactions energy: -403.369 where: short stacking energy: -196.707 Base-Backbone interact. energy: -1.108 local terms energy: -249.795200 where: bonds (distance) C4'-P energy: -47.206 bonds (distance) P-C4' energy: -46.900 flat angles C4'-P-C4' energy: -48.992 flat angles P-C4'-P energy: -43.777 tors. eta vs tors. theta energy: -62.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -590.432322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.432322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.432322 (E_RNA) where: Base-Base interactions energy: -373.019 where: short stacking energy: -166.440 Base-Backbone interact. energy: 0.756 local terms energy: -218.168732 where: bonds (distance) C4'-P energy: -40.481 bonds (distance) P-C4' energy: -54.493 flat angles C4'-P-C4' energy: -49.060 flat angles P-C4'-P energy: -32.711 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: 6, replica: 2 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -588.342555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.342555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.342555 (E_RNA) where: Base-Base interactions energy: -359.120 where: short stacking energy: -171.003 Base-Backbone interact. energy: -0.901 local terms energy: -228.320973 where: bonds (distance) C4'-P energy: -42.749 bonds (distance) P-C4' energy: -49.959 flat angles C4'-P-C4' energy: -52.878 flat angles P-C4'-P energy: -29.969 tors. eta vs tors. theta energy: -52.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -509.166512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.166512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.166512 (E_RNA) where: Base-Base interactions energy: -325.664 where: short stacking energy: -145.411 Base-Backbone interact. energy: 0.541 local terms energy: -184.043317 where: bonds (distance) C4'-P energy: -41.756 bonds (distance) P-C4' energy: -42.673 flat angles C4'-P-C4' energy: -42.567 flat angles P-C4'-P energy: -24.027 tors. eta vs tors. theta energy: -33.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -329.595972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.595972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.595972 (E_RNA) where: Base-Base interactions energy: -177.757 where: short stacking energy: -105.784 Base-Backbone interact. energy: 0.004 local terms energy: -151.843210 where: bonds (distance) C4'-P energy: -44.097 bonds (distance) P-C4' energy: -43.452 flat angles C4'-P-C4' energy: -33.645 flat angles P-C4'-P energy: -21.925 tors. eta vs tors. theta energy: -8.724 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: 50 Temperature: 1.300000 Total energy: -247.941033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.941033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.941033 (E_RNA) where: Base-Base interactions energy: -79.493 where: short stacking energy: -69.833 Base-Backbone interact. energy: -1.376 local terms energy: -167.072207 where: bonds (distance) C4'-P energy: -42.056 bonds (distance) P-C4' energy: -51.164 flat angles C4'-P-C4' energy: -47.300 flat angles P-C4'-P energy: -22.690 tors. eta vs tors. theta energy: -3.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -220.882576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.882576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.882576 (E_RNA) where: Base-Base interactions energy: -79.974 where: short stacking energy: -64.495 Base-Backbone interact. energy: -1.430 local terms energy: -139.478428 where: bonds (distance) C4'-P energy: -36.213 bonds (distance) P-C4' energy: -50.083 flat angles C4'-P-C4' energy: -36.797 flat angles P-C4'-P energy: -18.598 tors. eta vs tors. theta energy: 2.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -849.800653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.800653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.800653 (E_RNA) where: Base-Base interactions energy: -585.425 where: short stacking energy: -259.761 Base-Backbone interact. energy: -1.357 local terms energy: -263.018830 where: bonds (distance) C4'-P energy: -53.795 bonds (distance) P-C4' energy: -47.684 flat angles C4'-P-C4' energy: -55.823 flat angles P-C4'-P energy: -39.417 tors. eta vs tors. theta energy: -66.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -759.395811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.395811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.395811 (E_RNA) where: Base-Base interactions energy: -495.829 where: short stacking energy: -222.046 Base-Backbone interact. energy: -2.198 local terms energy: -261.368798 where: bonds (distance) C4'-P energy: -45.789 bonds (distance) P-C4' energy: -53.499 flat angles C4'-P-C4' energy: -50.390 flat angles P-C4'-P energy: -45.408 tors. eta vs tors. theta energy: -66.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -754.585343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.585343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.585343 (E_RNA) where: Base-Base interactions energy: -497.691 where: short stacking energy: -197.479 Base-Backbone interact. energy: 1.644 local terms energy: -258.538421 where: bonds (distance) C4'-P energy: -55.270 bonds (distance) P-C4' energy: -51.869 flat angles C4'-P-C4' energy: -56.734 flat angles P-C4'-P energy: -40.140 tors. eta vs tors. theta energy: -54.525 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: 1 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -629.362703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.362703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.362703 (E_RNA) where: Base-Base interactions energy: -403.760 where: short stacking energy: -187.927 Base-Backbone interact. energy: 5.075 local terms energy: -230.677845 where: bonds (distance) C4'-P energy: -44.386 bonds (distance) P-C4' energy: -46.179 flat angles C4'-P-C4' energy: -53.784 flat angles P-C4'-P energy: -36.591 tors. eta vs tors. theta energy: -49.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -611.842361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.842361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.842361 (E_RNA) where: Base-Base interactions energy: -394.024 where: short stacking energy: -193.577 Base-Backbone interact. energy: -0.196 local terms energy: -217.622743 where: bonds (distance) C4'-P energy: -45.286 bonds (distance) P-C4' energy: -46.998 flat angles C4'-P-C4' energy: -42.302 flat angles P-C4'-P energy: -34.343 tors. eta vs tors. theta energy: -48.694 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: 2 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -568.901535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.901535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.901535 (E_RNA) where: Base-Base interactions energy: -357.179 where: short stacking energy: -163.061 Base-Backbone interact. energy: 4.787 local terms energy: -216.509322 where: bonds (distance) C4'-P energy: -47.172 bonds (distance) P-C4' energy: -41.884 flat angles C4'-P-C4' energy: -49.123 flat angles P-C4'-P energy: -38.886 tors. eta vs tors. theta energy: -39.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -512.585612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.585612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.585612 (E_RNA) where: Base-Base interactions energy: -308.575 where: short stacking energy: -142.591 Base-Backbone interact. energy: 1.889 local terms energy: -205.900211 where: bonds (distance) C4'-P energy: -48.528 bonds (distance) P-C4' energy: -45.329 flat angles C4'-P-C4' energy: -52.092 flat angles P-C4'-P energy: -33.000 tors. eta vs tors. theta energy: -26.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -331.240459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.240459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.240459 (E_RNA) where: Base-Base interactions energy: -168.804 where: short stacking energy: -94.174 Base-Backbone interact. energy: -0.424 local terms energy: -162.012812 where: bonds (distance) C4'-P energy: -39.385 bonds (distance) P-C4' energy: -47.593 flat angles C4'-P-C4' energy: -34.041 flat angles P-C4'-P energy: -32.521 tors. eta vs tors. theta energy: -8.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -227.049445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.049445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.049445 (E_RNA) where: Base-Base interactions energy: -79.337 where: short stacking energy: -69.295 Base-Backbone interact. energy: -0.857 local terms energy: -146.855355 where: bonds (distance) C4'-P energy: -45.269 bonds (distance) P-C4' energy: -46.882 flat angles C4'-P-C4' energy: -39.514 flat angles P-C4'-P energy: -19.033 tors. eta vs tors. theta energy: 3.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -222.707662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.707662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.707662 (E_RNA) where: Base-Base interactions energy: -72.685 where: short stacking energy: -64.598 Base-Backbone interact. energy: -0.859 local terms energy: -149.163511 where: bonds (distance) C4'-P energy: -45.908 bonds (distance) P-C4' energy: -38.324 flat angles C4'-P-C4' energy: -42.430 flat angles P-C4'-P energy: -26.324 tors. eta vs tors. theta energy: 3.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -856.472567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.472567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.472567 (E_RNA) where: Base-Base interactions energy: -590.939 where: short stacking energy: -261.728 Base-Backbone interact. energy: -0.520 local terms energy: -265.014472 where: bonds (distance) C4'-P energy: -49.537 bonds (distance) P-C4' energy: -53.306 flat angles C4'-P-C4' energy: -56.969 flat angles P-C4'-P energy: -35.722 tors. eta vs tors. theta energy: -69.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -764.028582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.028582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.028582 (E_RNA) where: Base-Base interactions energy: -510.284 where: short stacking energy: -226.889 Base-Backbone interact. energy: -0.900 local terms energy: -252.844427 where: bonds (distance) C4'-P energy: -50.929 bonds (distance) P-C4' energy: -52.134 flat angles C4'-P-C4' energy: -54.141 flat angles P-C4'-P energy: -34.138 tors. eta vs tors. theta energy: -61.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -761.561031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.561031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.561031 (E_RNA) where: Base-Base interactions energy: -515.516 where: short stacking energy: -204.103 Base-Backbone interact. energy: -0.563 local terms energy: -245.482006 where: bonds (distance) C4'-P energy: -48.583 bonds (distance) P-C4' energy: -48.572 flat angles C4'-P-C4' energy: -43.097 flat angles P-C4'-P energy: -42.507 tors. eta vs tors. theta energy: -62.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -627.361267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.361267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.361267 (E_RNA) where: Base-Base interactions energy: -414.466 where: short stacking energy: -187.246 Base-Backbone interact. energy: 0.013 local terms energy: -212.908131 where: bonds (distance) C4'-P energy: -51.902 bonds (distance) P-C4' energy: -38.740 flat angles C4'-P-C4' energy: -50.986 flat angles P-C4'-P energy: -34.234 tors. eta vs tors. theta energy: -37.046 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: 5 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -598.112573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.112573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.112573 (E_RNA) where: Base-Base interactions energy: -388.506 where: short stacking energy: -192.363 Base-Backbone interact. energy: -1.361 local terms energy: -208.245721 where: bonds (distance) C4'-P energy: -48.380 bonds (distance) P-C4' energy: -48.132 flat angles C4'-P-C4' energy: -39.542 flat angles P-C4'-P energy: -21.208 tors. eta vs tors. theta energy: -50.985 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: 2 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -549.149880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.149880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.149880 (E_RNA) where: Base-Base interactions energy: -332.241 where: short stacking energy: -154.590 Base-Backbone interact. energy: -0.507 local terms energy: -216.401323 where: bonds (distance) C4'-P energy: -48.955 bonds (distance) P-C4' energy: -56.935 flat angles C4'-P-C4' energy: -47.892 flat angles P-C4'-P energy: -23.233 tors. eta vs tors. theta energy: -39.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -506.892763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.892763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.892763 (E_RNA) where: Base-Base interactions energy: -312.446 where: short stacking energy: -147.723 Base-Backbone interact. energy: 2.530 local terms energy: -196.977247 where: bonds (distance) C4'-P energy: -53.440 bonds (distance) P-C4' energy: -40.242 flat angles C4'-P-C4' energy: -39.447 flat angles P-C4'-P energy: -29.629 tors. eta vs tors. theta energy: -34.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -332.464213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.464213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.464213 (E_RNA) where: Base-Base interactions energy: -152.441 where: short stacking energy: -97.959 Base-Backbone interact. energy: 0.260 local terms energy: -180.283368 where: bonds (distance) C4'-P energy: -37.063 bonds (distance) P-C4' energy: -49.236 flat angles C4'-P-C4' energy: -44.739 flat angles P-C4'-P energy: -34.182 tors. eta vs tors. theta energy: -15.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -232.052601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.052601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.052601 (E_RNA) where: Base-Base interactions energy: -81.836 where: short stacking energy: -55.281 Base-Backbone interact. energy: -0.381 local terms energy: -149.835240 where: bonds (distance) C4'-P energy: -33.742 bonds (distance) P-C4' energy: -55.664 flat angles C4'-P-C4' energy: -43.809 flat angles P-C4'-P energy: -31.812 tors. eta vs tors. theta energy: 15.191 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: 10 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -219.701614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.701614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.701614 (E_RNA) where: Base-Base interactions energy: -82.428 where: short stacking energy: -57.779 Base-Backbone interact. energy: -1.797 local terms energy: -135.476948 where: bonds (distance) C4'-P energy: -48.041 bonds (distance) P-C4' energy: -40.681 flat angles C4'-P-C4' energy: -33.390 flat angles P-C4'-P energy: -32.433 tors. eta vs tors. theta energy: 19.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -857.033905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.033905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.033905 (E_RNA) where: Base-Base interactions energy: -583.105 where: short stacking energy: -257.017 Base-Backbone interact. energy: -0.238 local terms energy: -273.691325 where: bonds (distance) C4'-P energy: -55.492 bonds (distance) P-C4' energy: -53.720 flat angles C4'-P-C4' energy: -53.107 flat angles P-C4'-P energy: -38.459 tors. eta vs tors. theta energy: -72.913 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: 7 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -771.797789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.797789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.797789 (E_RNA) where: Base-Base interactions energy: -525.069 where: short stacking energy: -217.871 Base-Backbone interact. energy: -0.582 local terms energy: -246.146495 where: bonds (distance) C4'-P energy: -44.539 bonds (distance) P-C4' energy: -53.688 flat angles C4'-P-C4' energy: -56.519 flat angles P-C4'-P energy: -32.455 tors. eta vs tors. theta energy: -58.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -732.096339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.096339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.096339 (E_RNA) where: Base-Base interactions energy: -488.990 where: short stacking energy: -227.430 Base-Backbone interact. energy: -1.971 local terms energy: -241.135444 where: bonds (distance) C4'-P energy: -51.119 bonds (distance) P-C4' energy: -43.791 flat angles C4'-P-C4' energy: -49.420 flat angles P-C4'-P energy: -35.301 tors. eta vs tors. theta energy: -61.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -657.124785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.124785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.124785 (E_RNA) where: Base-Base interactions energy: -414.845 where: short stacking energy: -199.238 Base-Backbone interact. energy: -2.328 local terms energy: -239.951303 where: bonds (distance) C4'-P energy: -48.594 bonds (distance) P-C4' energy: -44.657 flat angles C4'-P-C4' energy: -56.611 flat angles P-C4'-P energy: -35.052 tors. eta vs tors. theta energy: -55.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -621.779660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.779660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.779660 (E_RNA) where: Base-Base interactions energy: -379.410 where: short stacking energy: -175.237 Base-Backbone interact. energy: -1.024 local terms energy: -241.345485 where: bonds (distance) C4'-P energy: -61.048 bonds (distance) P-C4' energy: -46.156 flat angles C4'-P-C4' energy: -56.750 flat angles P-C4'-P energy: -35.385 tors. eta vs tors. theta energy: -42.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -557.574272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.574272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.574272 (E_RNA) where: Base-Base interactions energy: -354.620 where: short stacking energy: -179.806 Base-Backbone interact. energy: 0.225 local terms energy: -203.178605 where: bonds (distance) C4'-P energy: -44.417 bonds (distance) P-C4' energy: -35.156 flat angles C4'-P-C4' energy: -52.479 flat angles P-C4'-P energy: -26.960 tors. eta vs tors. theta energy: -44.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -530.817566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.817566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.817566 (E_RNA) where: Base-Base interactions energy: -323.638 where: short stacking energy: -147.236 Base-Backbone interact. energy: -0.470 local terms energy: -206.709758 where: bonds (distance) C4'-P energy: -49.512 bonds (distance) P-C4' energy: -41.508 flat angles C4'-P-C4' energy: -55.211 flat angles P-C4'-P energy: -27.232 tors. eta vs tors. theta energy: -33.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -324.828845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.828845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.828845 (E_RNA) where: Base-Base interactions energy: -191.535 where: short stacking energy: -92.072 Base-Backbone interact. energy: -0.496 local terms energy: -132.797384 where: bonds (distance) C4'-P energy: -33.651 bonds (distance) P-C4' energy: -45.670 flat angles C4'-P-C4' energy: -28.567 flat angles P-C4'-P energy: -15.877 tors. eta vs tors. theta energy: -9.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -262.931063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.931063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.931063 (E_RNA) where: Base-Base interactions energy: -122.049 where: short stacking energy: -90.680 Base-Backbone interact. energy: -0.838 local terms energy: -140.043652 where: bonds (distance) C4'-P energy: -30.832 bonds (distance) P-C4' energy: -40.615 flat angles C4'-P-C4' energy: -37.427 flat angles P-C4'-P energy: -30.112 tors. eta vs tors. theta energy: -1.059 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: 10 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -236.322071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.322071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.322071 (E_RNA) where: Base-Base interactions energy: -82.051 where: short stacking energy: -60.193 Base-Backbone interact. energy: -0.793 local terms energy: -153.477506 where: bonds (distance) C4'-P energy: -38.523 bonds (distance) P-C4' energy: -48.132 flat angles C4'-P-C4' energy: -46.516 flat angles P-C4'-P energy: -27.700 tors. eta vs tors. theta energy: 7.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -858.816897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.816897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.816897 (E_RNA) where: Base-Base interactions energy: -587.249 where: short stacking energy: -247.174 Base-Backbone interact. energy: -0.790 local terms energy: -270.777558 where: bonds (distance) C4'-P energy: -52.784 bonds (distance) P-C4' energy: -56.490 flat angles C4'-P-C4' energy: -50.258 flat angles P-C4'-P energy: -40.373 tors. eta vs tors. theta energy: -70.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -778.679703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.679703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.679703 (E_RNA) where: Base-Base interactions energy: -517.669 where: short stacking energy: -215.474 Base-Backbone interact. energy: 1.176 local terms energy: -262.186881 where: bonds (distance) C4'-P energy: -59.133 bonds (distance) P-C4' energy: -59.191 flat angles C4'-P-C4' energy: -50.769 flat angles P-C4'-P energy: -30.787 tors. eta vs tors. theta energy: -62.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -749.448496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.448496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.448496 (E_RNA) where: Base-Base interactions energy: -507.514 where: short stacking energy: -221.679 Base-Backbone interact. energy: 0.187 local terms energy: -242.121893 where: bonds (distance) C4'-P energy: -42.663 bonds (distance) P-C4' energy: -40.352 flat angles C4'-P-C4' energy: -55.567 flat angles P-C4'-P energy: -34.022 tors. eta vs tors. theta energy: -69.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -670.769434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.769434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.769434 (E_RNA) where: Base-Base interactions energy: -417.182 where: short stacking energy: -206.808 Base-Backbone interact. energy: -2.107 local terms energy: -251.481101 where: bonds (distance) C4'-P energy: -49.468 bonds (distance) P-C4' energy: -58.350 flat angles C4'-P-C4' energy: -48.183 flat angles P-C4'-P energy: -31.749 tors. eta vs tors. theta energy: -63.731 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: 1 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -613.454984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.454984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.454984 (E_RNA) where: Base-Base interactions energy: -394.762 where: short stacking energy: -176.614 Base-Backbone interact. energy: -0.488 local terms energy: -218.204680 where: bonds (distance) C4'-P energy: -51.306 bonds (distance) P-C4' energy: -44.948 flat angles C4'-P-C4' energy: -51.683 flat angles P-C4'-P energy: -23.182 tors. eta vs tors. theta energy: -47.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -557.015015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.015015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.015015 (E_RNA) where: Base-Base interactions energy: -338.650 where: short stacking energy: -178.225 Base-Backbone interact. energy: -0.507 local terms energy: -217.858136 where: bonds (distance) C4'-P energy: -51.511 bonds (distance) P-C4' energy: -44.496 flat angles C4'-P-C4' energy: -43.323 flat angles P-C4'-P energy: -31.651 tors. eta vs tors. theta energy: -46.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -579.183382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.183382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.183382 (E_RNA) where: Base-Base interactions energy: -368.393 where: short stacking energy: -170.966 Base-Backbone interact. energy: -2.115 local terms energy: -208.674680 where: bonds (distance) C4'-P energy: -36.419 bonds (distance) P-C4' energy: -42.654 flat angles C4'-P-C4' energy: -52.408 flat angles P-C4'-P energy: -28.121 tors. eta vs tors. theta energy: -49.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -324.064506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.064506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.064506 (E_RNA) where: Base-Base interactions energy: -163.706 where: short stacking energy: -88.323 Base-Backbone interact. energy: -2.333 local terms energy: -158.025441 where: bonds (distance) C4'-P energy: -39.313 bonds (distance) P-C4' energy: -48.412 flat angles C4'-P-C4' energy: -39.131 flat angles P-C4'-P energy: -23.447 tors. eta vs tors. theta energy: -7.722 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: 9 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -238.050914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.050914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.050914 (E_RNA) where: Base-Base interactions energy: -110.810 where: short stacking energy: -99.709 Base-Backbone interact. energy: 0.901 local terms energy: -128.141920 where: bonds (distance) C4'-P energy: -22.901 bonds (distance) P-C4' energy: -38.710 flat angles C4'-P-C4' energy: -35.415 flat angles P-C4'-P energy: -21.740 tors. eta vs tors. theta energy: -9.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -233.189077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.189077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.189077 (E_RNA) where: Base-Base interactions energy: -88.859 where: short stacking energy: -87.726 Base-Backbone interact. energy: -0.386 local terms energy: -143.943949 where: bonds (distance) C4'-P energy: -35.504 bonds (distance) P-C4' energy: -45.914 flat angles C4'-P-C4' energy: -33.352 flat angles P-C4'-P energy: -26.196 tors. eta vs tors. theta energy: -2.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -839.353856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.353856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.353856 (E_RNA) where: Base-Base interactions energy: -579.317 where: short stacking energy: -249.734 Base-Backbone interact. energy: -1.124 local terms energy: -258.912870 where: bonds (distance) C4'-P energy: -48.539 bonds (distance) P-C4' energy: -56.507 flat angles C4'-P-C4' energy: -53.339 flat angles P-C4'-P energy: -30.942 tors. eta vs tors. theta energy: -69.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -768.022749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.022749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.022749 (E_RNA) where: Base-Base interactions energy: -520.790 where: short stacking energy: -206.862 Base-Backbone interact. energy: -1.290 local terms energy: -245.942998 where: bonds (distance) C4'-P energy: -52.101 bonds (distance) P-C4' energy: -53.791 flat angles C4'-P-C4' energy: -47.608 flat angles P-C4'-P energy: -33.096 tors. eta vs tors. theta energy: -59.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -770.184789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.184789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.184789 (E_RNA) where: Base-Base interactions energy: -515.776 where: short stacking energy: -237.950 Base-Backbone interact. energy: -1.072 local terms energy: -253.336848 where: bonds (distance) C4'-P energy: -46.967 bonds (distance) P-C4' energy: -51.033 flat angles C4'-P-C4' energy: -53.027 flat angles P-C4'-P energy: -33.918 tors. eta vs tors. theta energy: -68.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -668.818116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.818116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.818116 (E_RNA) where: Base-Base interactions energy: -419.266 where: short stacking energy: -196.700 Base-Backbone interact. energy: -2.304 local terms energy: -247.248171 where: bonds (distance) C4'-P energy: -50.281 bonds (distance) P-C4' energy: -45.865 flat angles C4'-P-C4' energy: -56.889 flat angles P-C4'-P energy: -40.364 tors. eta vs tors. theta energy: -53.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -649.043723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.043723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.043723 (E_RNA) where: Base-Base interactions energy: -416.982 where: short stacking energy: -201.157 Base-Backbone interact. energy: 0.510 local terms energy: -232.571709 where: bonds (distance) C4'-P energy: -48.437 bonds (distance) P-C4' energy: -51.615 flat angles C4'-P-C4' energy: -44.015 flat angles P-C4'-P energy: -34.607 tors. eta vs tors. theta energy: -53.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -560.184991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.184991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.184991 (E_RNA) where: Base-Base interactions energy: -354.040 where: short stacking energy: -171.971 Base-Backbone interact. energy: 1.779 local terms energy: -207.923651 where: bonds (distance) C4'-P energy: -48.650 bonds (distance) P-C4' energy: -46.990 flat angles C4'-P-C4' energy: -44.618 flat angles P-C4'-P energy: -25.581 tors. eta vs tors. theta energy: -42.085 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: 7, replica: 2 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -516.533439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.533439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.533439 (E_RNA) where: Base-Base interactions energy: -325.915 where: short stacking energy: -140.308 Base-Backbone interact. energy: -1.456 local terms energy: -189.162655 where: bonds (distance) C4'-P energy: -42.400 bonds (distance) P-C4' energy: -48.612 flat angles C4'-P-C4' energy: -47.518 flat angles P-C4'-P energy: -15.933 tors. eta vs tors. theta energy: -34.699 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: 4 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -329.677963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.677963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.677963 (E_RNA) where: Base-Base interactions energy: -157.243 where: short stacking energy: -100.742 Base-Backbone interact. energy: -1.267 local terms energy: -171.167198 where: bonds (distance) C4'-P energy: -44.208 bonds (distance) P-C4' energy: -58.349 flat angles C4'-P-C4' energy: -36.938 flat angles P-C4'-P energy: -20.847 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: 55 Temperature: 1.300000 Total energy: -274.378546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.378546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.378546 (E_RNA) where: Base-Base interactions energy: -127.846 where: short stacking energy: -79.984 Base-Backbone interact. energy: -1.102 local terms energy: -145.430910 where: bonds (distance) C4'-P energy: -44.099 bonds (distance) P-C4' energy: -41.518 flat angles C4'-P-C4' energy: -49.967 flat angles P-C4'-P energy: -15.120 tors. eta vs tors. theta energy: 5.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -221.855458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.855458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.855458 (E_RNA) where: Base-Base interactions energy: -85.033 where: short stacking energy: -69.491 Base-Backbone interact. energy: -1.535 local terms energy: -135.287047 where: bonds (distance) C4'-P energy: -38.714 bonds (distance) P-C4' energy: -40.590 flat angles C4'-P-C4' energy: -47.204 flat angles P-C4'-P energy: -13.633 tors. eta vs tors. theta energy: 4.854 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: 56 Temperature: 0.900000 Total energy: -848.854190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.854190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.854190 (E_RNA) where: Base-Base interactions energy: -579.260 where: short stacking energy: -259.020 Base-Backbone interact. energy: -1.815 local terms energy: -267.779071 where: bonds (distance) C4'-P energy: -50.079 bonds (distance) P-C4' energy: -52.325 flat angles C4'-P-C4' energy: -59.595 flat angles P-C4'-P energy: -31.830 tors. eta vs tors. theta energy: -73.950 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: 7 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -787.624715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.624715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.624715 (E_RNA) where: Base-Base interactions energy: -537.783 where: short stacking energy: -226.898 Base-Backbone interact. energy: -0.428 local terms energy: -249.413526 where: bonds (distance) C4'-P energy: -45.147 bonds (distance) P-C4' energy: -50.864 flat angles C4'-P-C4' energy: -55.222 flat angles P-C4'-P energy: -31.622 tors. eta vs tors. theta energy: -66.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -739.060141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.060141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.060141 (E_RNA) where: Base-Base interactions energy: -494.134 where: short stacking energy: -214.197 Base-Backbone interact. energy: -0.214 local terms energy: -244.712459 where: bonds (distance) C4'-P energy: -47.904 bonds (distance) P-C4' energy: -56.429 flat angles C4'-P-C4' energy: -53.419 flat angles P-C4'-P energy: -33.677 tors. eta vs tors. theta energy: -53.283 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: 5 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -662.274641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.274641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.274641 (E_RNA) where: Base-Base interactions energy: -430.483 where: short stacking energy: -210.936 Base-Backbone interact. energy: -1.058 local terms energy: -230.732870 where: bonds (distance) C4'-P energy: -42.238 bonds (distance) P-C4' energy: -50.796 flat angles C4'-P-C4' energy: -48.986 flat angles P-C4'-P energy: -35.507 tors. eta vs tors. theta energy: -53.206 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: 1 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -653.348154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.348154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.348154 (E_RNA) where: Base-Base interactions energy: -408.333 where: short stacking energy: -181.137 Base-Backbone interact. energy: -0.166 local terms energy: -244.849700 where: bonds (distance) C4'-P energy: -45.337 bonds (distance) P-C4' energy: -48.463 flat angles C4'-P-C4' energy: -52.759 flat angles P-C4'-P energy: -36.385 tors. eta vs tors. theta energy: -61.905 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: 3 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -588.106440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.106440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.106440 (E_RNA) where: Base-Base interactions energy: -370.501 where: short stacking energy: -161.629 Base-Backbone interact. energy: 0.407 local terms energy: -218.012865 where: bonds (distance) C4'-P energy: -47.684 bonds (distance) P-C4' energy: -48.243 flat angles C4'-P-C4' energy: -49.308 flat angles P-C4'-P energy: -35.656 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: 7, replica: 2 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -504.990859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.990859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.990859 (E_RNA) where: Base-Base interactions energy: -293.030 where: short stacking energy: -143.061 Base-Backbone interact. energy: -0.933 local terms energy: -211.028081 where: bonds (distance) C4'-P energy: -50.296 bonds (distance) P-C4' energy: -45.465 flat angles C4'-P-C4' energy: -53.405 flat angles P-C4'-P energy: -32.060 tors. eta vs tors. theta energy: -29.802 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: 4 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -333.640575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.640575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.640575 (E_RNA) where: Base-Base interactions energy: -152.221 where: short stacking energy: -93.586 Base-Backbone interact. energy: -1.986 local terms energy: -179.433848 where: bonds (distance) C4'-P energy: -47.076 bonds (distance) P-C4' energy: -46.834 flat angles C4'-P-C4' energy: -43.548 flat angles P-C4'-P energy: -25.749 tors. eta vs tors. theta energy: -16.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -280.585541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.585541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.585541 (E_RNA) where: Base-Base interactions energy: -124.884 where: short stacking energy: -81.817 Base-Backbone interact. energy: -1.596 local terms energy: -154.105770 where: bonds (distance) C4'-P energy: -41.362 bonds (distance) P-C4' energy: -50.072 flat angles C4'-P-C4' energy: -41.538 flat angles P-C4'-P energy: -20.881 tors. eta vs tors. theta energy: -0.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -223.006528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.006528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.006528 (E_RNA) where: Base-Base interactions energy: -74.123 where: short stacking energy: -67.334 Base-Backbone interact. energy: 0.436 local terms energy: -149.319418 where: bonds (distance) C4'-P energy: -46.678 bonds (distance) P-C4' energy: -41.225 flat angles C4'-P-C4' energy: -47.252 flat angles P-C4'-P energy: -17.760 tors. eta vs tors. theta energy: 3.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -856.519063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.519063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.519063 (E_RNA) where: Base-Base interactions energy: -596.327 where: short stacking energy: -260.349 Base-Backbone interact. energy: 0.533 local terms energy: -260.725065 where: bonds (distance) C4'-P energy: -43.585 bonds (distance) P-C4' energy: -50.547 flat angles C4'-P-C4' energy: -57.804 flat angles P-C4'-P energy: -41.217 tors. eta vs tors. theta energy: -67.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -799.335778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.335778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.335778 (E_RNA) where: Base-Base interactions energy: -545.566 where: short stacking energy: -236.746 Base-Backbone interact. energy: -1.078 local terms energy: -252.691693 where: bonds (distance) C4'-P energy: -48.272 bonds (distance) P-C4' energy: -49.420 flat angles C4'-P-C4' energy: -53.165 flat angles P-C4'-P energy: -36.236 tors. eta vs tors. theta energy: -65.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -778.254004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.254004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.254004 (E_RNA) where: Base-Base interactions energy: -533.139 where: short stacking energy: -223.162 Base-Backbone interact. energy: -2.668 local terms energy: -242.446382 where: bonds (distance) C4'-P energy: -50.273 bonds (distance) P-C4' energy: -40.915 flat angles C4'-P-C4' energy: -50.429 flat angles P-C4'-P energy: -32.322 tors. eta vs tors. theta energy: -68.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -660.575440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.575440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.575440 (E_RNA) where: Base-Base interactions energy: -427.999 where: short stacking energy: -203.820 Base-Backbone interact. energy: -1.314 local terms energy: -231.262948 where: bonds (distance) C4'-P energy: -50.972 bonds (distance) P-C4' energy: -50.639 flat angles C4'-P-C4' energy: -50.879 flat angles P-C4'-P energy: -29.646 tors. eta vs tors. theta energy: -49.127 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: 1 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -629.324942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.324942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.324942 (E_RNA) where: Base-Base interactions energy: -408.901 where: short stacking energy: -204.690 Base-Backbone interact. energy: -2.706 local terms energy: -217.718290 where: bonds (distance) C4'-P energy: -39.455 bonds (distance) P-C4' energy: -38.122 flat angles C4'-P-C4' energy: -56.331 flat angles P-C4'-P energy: -30.120 tors. eta vs tors. theta energy: -53.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -580.766674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.766674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.766674 (E_RNA) where: Base-Base interactions energy: -384.575 where: short stacking energy: -164.496 Base-Backbone interact. energy: 3.910 local terms energy: -200.102367 where: bonds (distance) C4'-P energy: -34.546 bonds (distance) P-C4' energy: -45.182 flat angles C4'-P-C4' energy: -57.629 flat angles P-C4'-P energy: -29.402 tors. eta vs tors. theta energy: -33.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -402.633308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.633308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.633308 (E_RNA) where: Base-Base interactions energy: -236.712 where: short stacking energy: -103.764 Base-Backbone interact. energy: 0.720 local terms energy: -166.640666 where: bonds (distance) C4'-P energy: -46.605 bonds (distance) P-C4' energy: -53.077 flat angles C4'-P-C4' energy: -36.089 flat angles P-C4'-P energy: -26.674 tors. eta vs tors. theta energy: -4.196 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: 4 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -311.522640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.522640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.522640 (E_RNA) where: Base-Base interactions energy: -145.211 where: short stacking energy: -96.421 Base-Backbone interact. energy: -0.279 local terms energy: -166.032661 where: bonds (distance) C4'-P energy: -39.341 bonds (distance) P-C4' energy: -52.834 flat angles C4'-P-C4' energy: -42.479 flat angles P-C4'-P energy: -27.133 tors. eta vs tors. theta energy: -4.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -274.541424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.541424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.541424 (E_RNA) where: Base-Base interactions energy: -116.147 where: short stacking energy: -61.933 Base-Backbone interact. energy: 0.830 local terms energy: -159.224233 where: bonds (distance) C4'-P energy: -43.702 bonds (distance) P-C4' energy: -48.716 flat angles C4'-P-C4' energy: -42.328 flat angles P-C4'-P energy: -25.179 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: 57 Temperature: 1.350000 Total energy: -224.207842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.207842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.207842 (E_RNA) where: Base-Base interactions energy: -66.150 where: short stacking energy: -59.251 Base-Backbone interact. energy: -0.162 local terms energy: -157.896300 where: bonds (distance) C4'-P energy: -41.464 bonds (distance) P-C4' energy: -51.311 flat angles C4'-P-C4' energy: -36.339 flat angles P-C4'-P energy: -25.577 tors. eta vs tors. theta energy: -3.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -839.134830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.134830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.134830 (E_RNA) where: Base-Base interactions energy: -566.863 where: short stacking energy: -253.470 Base-Backbone interact. energy: -1.688 local terms energy: -270.584611 where: bonds (distance) C4'-P energy: -49.949 bonds (distance) P-C4' energy: -54.076 flat angles C4'-P-C4' energy: -51.347 flat angles P-C4'-P energy: -50.120 tors. eta vs tors. theta energy: -65.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -789.798538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.798538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.798538 (E_RNA) where: Base-Base interactions energy: -540.754 where: short stacking energy: -226.457 Base-Backbone interact. energy: 2.561 local terms energy: -251.605236 where: bonds (distance) C4'-P energy: -57.920 bonds (distance) P-C4' energy: -46.884 flat angles C4'-P-C4' energy: -49.212 flat angles P-C4'-P energy: -37.792 tors. eta vs tors. theta energy: -59.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -754.790290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.790290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.790290 (E_RNA) where: Base-Base interactions energy: -517.710 where: short stacking energy: -233.701 Base-Backbone interact. energy: -1.412 local terms energy: -235.667596 where: bonds (distance) C4'-P energy: -50.134 bonds (distance) P-C4' energy: -47.034 flat angles C4'-P-C4' energy: -50.471 flat angles P-C4'-P energy: -29.183 tors. eta vs tors. theta energy: -58.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -706.389920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.389920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.389920 (E_RNA) where: Base-Base interactions energy: -463.632 where: short stacking energy: -224.540 Base-Backbone interact. energy: 0.142 local terms energy: -242.899875 where: bonds (distance) C4'-P energy: -47.993 bonds (distance) P-C4' energy: -50.076 flat angles C4'-P-C4' energy: -42.670 flat angles P-C4'-P energy: -41.185 tors. eta vs tors. theta energy: -60.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -633.951216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.951216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.951216 (E_RNA) where: Base-Base interactions energy: -424.961 where: short stacking energy: -187.945 Base-Backbone interact. energy: 1.876 local terms energy: -210.866228 where: bonds (distance) C4'-P energy: -36.501 bonds (distance) P-C4' energy: -51.587 flat angles C4'-P-C4' energy: -42.948 flat angles P-C4'-P energy: -32.527 tors. eta vs tors. theta energy: -47.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -544.506611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.506611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.506611 (E_RNA) where: Base-Base interactions energy: -338.294 where: short stacking energy: -157.697 Base-Backbone interact. energy: 1.369 local terms energy: -207.581040 where: bonds (distance) C4'-P energy: -45.069 bonds (distance) P-C4' energy: -45.980 flat angles C4'-P-C4' energy: -40.427 flat angles P-C4'-P energy: -32.903 tors. eta vs tors. theta energy: -43.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -331.036442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.036442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.036442 (E_RNA) where: Base-Base interactions energy: -156.332 where: short stacking energy: -93.073 Base-Backbone interact. energy: -0.946 local terms energy: -173.758233 where: bonds (distance) C4'-P energy: -49.790 bonds (distance) P-C4' energy: -48.090 flat angles C4'-P-C4' energy: -43.137 flat angles P-C4'-P energy: -23.193 tors. eta vs tors. theta energy: -9.549 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: 2 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -345.359454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.359454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.359454 (E_RNA) where: Base-Base interactions energy: -172.116 where: short stacking energy: -94.404 Base-Backbone interact. energy: -1.046 local terms energy: -172.198238 where: bonds (distance) C4'-P energy: -48.552 bonds (distance) P-C4' energy: -48.389 flat angles C4'-P-C4' energy: -44.825 flat angles P-C4'-P energy: -27.397 tors. eta vs tors. theta energy: -3.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -302.808219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.808219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.808219 (E_RNA) where: Base-Base interactions energy: -160.035 where: short stacking energy: -83.848 Base-Backbone interact. energy: -0.003 local terms energy: -142.770398 where: bonds (distance) C4'-P energy: -44.257 bonds (distance) P-C4' energy: -34.245 flat angles C4'-P-C4' energy: -34.950 flat angles P-C4'-P energy: -25.333 tors. eta vs tors. theta energy: -3.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -224.406946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.406946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.406946 (E_RNA) where: Base-Base interactions energy: -66.935 where: short stacking energy: -53.947 Base-Backbone interact. energy: -2.139 local terms energy: -155.333337 where: bonds (distance) C4'-P energy: -40.074 bonds (distance) P-C4' energy: -48.651 flat angles C4'-P-C4' energy: -42.801 flat angles P-C4'-P energy: -23.530 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: 8 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -850.657074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.657074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.657074 (E_RNA) where: Base-Base interactions energy: -573.535 where: short stacking energy: -255.282 Base-Backbone interact. energy: -0.531 local terms energy: -276.590322 where: bonds (distance) C4'-P energy: -49.874 bonds (distance) P-C4' energy: -52.993 flat angles C4'-P-C4' energy: -60.510 flat angles P-C4'-P energy: -41.668 tors. eta vs tors. theta energy: -71.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -757.123824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.123824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.123824 (E_RNA) where: Base-Base interactions energy: -509.019 where: short stacking energy: -221.410 Base-Backbone interact. energy: -0.656 local terms energy: -247.448507 where: bonds (distance) C4'-P energy: -54.062 bonds (distance) P-C4' energy: -54.079 flat angles C4'-P-C4' energy: -48.955 flat angles P-C4'-P energy: -40.620 tors. eta vs tors. theta energy: -49.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -762.068662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.068662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.068662 (E_RNA) where: Base-Base interactions energy: -500.366 where: short stacking energy: -230.621 Base-Backbone interact. energy: -1.617 local terms energy: -260.084746 where: bonds (distance) C4'-P energy: -52.123 bonds (distance) P-C4' energy: -50.014 flat angles C4'-P-C4' energy: -54.976 flat angles P-C4'-P energy: -39.024 tors. eta vs tors. theta energy: -63.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -702.373582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.373582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.373582 (E_RNA) where: Base-Base interactions energy: -461.281 where: short stacking energy: -219.268 Base-Backbone interact. energy: -1.157 local terms energy: -239.936054 where: bonds (distance) C4'-P energy: -44.382 bonds (distance) P-C4' energy: -49.929 flat angles C4'-P-C4' energy: -54.936 flat angles P-C4'-P energy: -32.459 tors. eta vs tors. theta energy: -58.230 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: 1 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -621.057194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.057194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.057194 (E_RNA) where: Base-Base interactions energy: -392.135 where: short stacking energy: -184.763 Base-Backbone interact. energy: -2.576 local terms energy: -226.346531 where: bonds (distance) C4'-P energy: -44.263 bonds (distance) P-C4' energy: -59.199 flat angles C4'-P-C4' energy: -42.442 flat angles P-C4'-P energy: -36.142 tors. eta vs tors. theta energy: -44.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -552.697339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.697339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.697339 (E_RNA) where: Base-Base interactions energy: -352.824 where: short stacking energy: -160.406 Base-Backbone interact. energy: -1.945 local terms energy: -197.928456 where: bonds (distance) C4'-P energy: -40.004 bonds (distance) P-C4' energy: -51.751 flat angles C4'-P-C4' energy: -46.770 flat angles P-C4'-P energy: -26.819 tors. eta vs tors. theta energy: -32.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -354.175522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.175522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.175522 (E_RNA) where: Base-Base interactions energy: -206.721 where: short stacking energy: -112.936 Base-Backbone interact. energy: 4.665 local terms energy: -152.119219 where: bonds (distance) C4'-P energy: -44.033 bonds (distance) P-C4' energy: -41.173 flat angles C4'-P-C4' energy: -41.272 flat angles P-C4'-P energy: -21.883 tors. eta vs tors. theta energy: -3.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -358.745668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.745668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.745668 (E_RNA) where: Base-Base interactions energy: -206.695 where: short stacking energy: -110.014 Base-Backbone interact. energy: -1.853 local terms energy: -150.197690 where: bonds (distance) C4'-P energy: -41.727 bonds (distance) P-C4' energy: -50.116 flat angles C4'-P-C4' energy: -34.457 flat angles P-C4'-P energy: -21.081 tors. eta vs tors. theta energy: -2.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -286.970793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.970793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.970793 (E_RNA) where: Base-Base interactions energy: -143.141 where: short stacking energy: -72.125 Base-Backbone interact. energy: -1.069 local terms energy: -142.760749 where: bonds (distance) C4'-P energy: -50.298 bonds (distance) P-C4' energy: -36.316 flat angles C4'-P-C4' energy: -42.555 flat angles P-C4'-P energy: -18.323 tors. eta vs tors. theta energy: 4.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -212.562648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.562648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.562648 (E_RNA) where: Base-Base interactions energy: -67.091 where: short stacking energy: -58.724 Base-Backbone interact. energy: -1.053 local terms energy: -144.419179 where: bonds (distance) C4'-P energy: -46.227 bonds (distance) P-C4' energy: -40.821 flat angles C4'-P-C4' energy: -30.547 flat angles P-C4'-P energy: -30.836 tors. eta vs tors. theta energy: 4.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -840.324686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.324686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.324686 (E_RNA) where: Base-Base interactions energy: -577.198 where: short stacking energy: -243.492 Base-Backbone interact. energy: 0.692 local terms energy: -263.818550 where: bonds (distance) C4'-P energy: -52.720 bonds (distance) P-C4' energy: -46.824 flat angles C4'-P-C4' energy: -55.753 flat angles P-C4'-P energy: -40.842 tors. eta vs tors. theta energy: -67.680 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: 7 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -759.050568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.050568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.050568 (E_RNA) where: Base-Base interactions energy: -521.653 where: short stacking energy: -207.304 Base-Backbone interact. energy: 1.150 local terms energy: -238.547243 where: bonds (distance) C4'-P energy: -48.256 bonds (distance) P-C4' energy: -48.000 flat angles C4'-P-C4' energy: -54.758 flat angles P-C4'-P energy: -35.775 tors. eta vs tors. theta energy: -51.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -782.479806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.479806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.479806 (E_RNA) where: Base-Base interactions energy: -540.918 where: short stacking energy: -227.742 Base-Backbone interact. energy: 1.906 local terms energy: -243.468330 where: bonds (distance) C4'-P energy: -50.537 bonds (distance) P-C4' energy: -51.459 flat angles C4'-P-C4' energy: -45.228 flat angles P-C4'-P energy: -36.021 tors. eta vs tors. theta energy: -60.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -688.317772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.317772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.317772 (E_RNA) where: Base-Base interactions energy: -442.186 where: short stacking energy: -203.786 Base-Backbone interact. energy: -0.636 local terms energy: -245.495237 where: bonds (distance) C4'-P energy: -46.937 bonds (distance) P-C4' energy: -50.262 flat angles C4'-P-C4' energy: -53.982 flat angles P-C4'-P energy: -32.378 tors. eta vs tors. theta energy: -61.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -570.156482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.156482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.156482 (E_RNA) where: Base-Base interactions energy: -366.473 where: short stacking energy: -159.102 Base-Backbone interact. energy: -1.962 local terms energy: -201.722020 where: bonds (distance) C4'-P energy: -43.445 bonds (distance) P-C4' energy: -41.646 flat angles C4'-P-C4' energy: -45.943 flat angles P-C4'-P energy: -34.051 tors. eta vs tors. theta energy: -36.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -576.516569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.516569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.516569 (E_RNA) where: Base-Base interactions energy: -380.149 where: short stacking energy: -177.199 Base-Backbone interact. energy: -0.694 local terms energy: -195.674078 where: bonds (distance) C4'-P energy: -35.438 bonds (distance) P-C4' energy: -41.614 flat angles C4'-P-C4' energy: -44.116 flat angles P-C4'-P energy: -31.850 tors. eta vs tors. theta energy: -42.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -393.844912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.844912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.844912 (E_RNA) where: Base-Base interactions energy: -231.530 where: short stacking energy: -122.632 Base-Backbone interact. energy: -1.239 local terms energy: -161.076452 where: bonds (distance) C4'-P energy: -52.888 bonds (distance) P-C4' energy: -30.739 flat angles C4'-P-C4' energy: -33.437 flat angles P-C4'-P energy: -25.610 tors. eta vs tors. theta energy: -18.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -323.757191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.757191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.757191 (E_RNA) where: Base-Base interactions energy: -169.276 where: short stacking energy: -93.069 Base-Backbone interact. energy: -1.676 local terms energy: -152.805247 where: bonds (distance) C4'-P energy: -42.483 bonds (distance) P-C4' energy: -49.369 flat angles C4'-P-C4' energy: -33.196 flat angles P-C4'-P energy: -25.698 tors. eta vs tors. theta energy: -2.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -294.051470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.051470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.051470 (E_RNA) where: Base-Base interactions energy: -136.110 where: short stacking energy: -84.111 Base-Backbone interact. energy: 2.819 local terms energy: -160.760233 where: bonds (distance) C4'-P energy: -43.490 bonds (distance) P-C4' energy: -42.638 flat angles C4'-P-C4' energy: -41.735 flat angles P-C4'-P energy: -28.279 tors. eta vs tors. theta energy: -4.618 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: 10 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -240.166635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.166635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.166635 (E_RNA) where: Base-Base interactions energy: -98.800 where: short stacking energy: -92.605 Base-Backbone interact. energy: -0.718 local terms energy: -140.648687 where: bonds (distance) C4'-P energy: -39.935 bonds (distance) P-C4' energy: -39.733 flat angles C4'-P-C4' energy: -35.672 flat angles P-C4'-P energy: -24.753 tors. eta vs tors. theta energy: -0.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -857.274107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.274107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.274107 (E_RNA) where: Base-Base interactions energy: -584.597 where: short stacking energy: -269.139 Base-Backbone interact. energy: 1.098 local terms energy: -273.774341 where: bonds (distance) C4'-P energy: -52.750 bonds (distance) P-C4' energy: -49.050 flat angles C4'-P-C4' energy: -54.395 flat angles P-C4'-P energy: -43.643 tors. eta vs tors. theta energy: -73.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -780.718287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.718287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.718287 (E_RNA) where: Base-Base interactions energy: -532.609 where: short stacking energy: -223.058 Base-Backbone interact. energy: 1.945 local terms energy: -250.053535 where: bonds (distance) C4'-P energy: -51.963 bonds (distance) P-C4' energy: -48.725 flat angles C4'-P-C4' energy: -53.935 flat angles P-C4'-P energy: -38.819 tors. eta vs tors. theta energy: -56.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -735.587196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.587196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.587196 (E_RNA) where: Base-Base interactions energy: -495.123 where: short stacking energy: -220.479 Base-Backbone interact. energy: -1.328 local terms energy: -239.136441 where: bonds (distance) C4'-P energy: -46.749 bonds (distance) P-C4' energy: -52.653 flat angles C4'-P-C4' energy: -51.018 flat angles P-C4'-P energy: -35.884 tors. eta vs tors. theta energy: -52.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -617.552170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.552170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.552170 (E_RNA) where: Base-Base interactions energy: -398.107 where: short stacking energy: -182.802 Base-Backbone interact. energy: -0.847 local terms energy: -218.597782 where: bonds (distance) C4'-P energy: -45.796 bonds (distance) P-C4' energy: -42.616 flat angles C4'-P-C4' energy: -48.867 flat angles P-C4'-P energy: -40.047 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: 5, replica: 5 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -661.141916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.141916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.141916 (E_RNA) where: Base-Base interactions energy: -436.542 where: short stacking energy: -208.087 Base-Backbone interact. energy: -0.151 local terms energy: -224.449053 where: bonds (distance) C4'-P energy: -35.908 bonds (distance) P-C4' energy: -40.253 flat angles C4'-P-C4' energy: -51.866 flat angles P-C4'-P energy: -37.583 tors. eta vs tors. theta energy: -58.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -591.902048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.902048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.902048 (E_RNA) where: Base-Base interactions energy: -371.413 where: short stacking energy: -176.682 Base-Backbone interact. energy: -0.444 local terms energy: -220.045776 where: bonds (distance) C4'-P energy: -36.524 bonds (distance) P-C4' energy: -53.103 flat angles C4'-P-C4' energy: -57.429 flat angles P-C4'-P energy: -32.515 tors. eta vs tors. theta energy: -40.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -442.300223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.300223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.300223 (E_RNA) where: Base-Base interactions energy: -259.502 where: short stacking energy: -133.670 Base-Backbone interact. energy: 0.151 local terms energy: -182.949326 where: bonds (distance) C4'-P energy: -46.734 bonds (distance) P-C4' energy: -46.619 flat angles C4'-P-C4' energy: -44.937 flat angles P-C4'-P energy: -17.659 tors. eta vs tors. theta energy: -27.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -330.377534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.377534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.377534 (E_RNA) where: Base-Base interactions energy: -151.940 where: short stacking energy: -88.592 Base-Backbone interact. energy: -1.839 local terms energy: -176.598662 where: bonds (distance) C4'-P energy: -45.117 bonds (distance) P-C4' energy: -50.975 flat angles C4'-P-C4' energy: -41.973 flat angles P-C4'-P energy: -35.658 tors. eta vs tors. theta energy: -2.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -326.905393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.905393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.905393 (E_RNA) where: Base-Base interactions energy: -169.034 where: short stacking energy: -92.152 Base-Backbone interact. energy: -0.696 local terms energy: -157.175550 where: bonds (distance) C4'-P energy: -41.471 bonds (distance) P-C4' energy: -50.472 flat angles C4'-P-C4' energy: -40.670 flat angles P-C4'-P energy: -18.022 tors. eta vs tors. theta energy: -6.540 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: 10 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -238.015794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.015794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.015794 (E_RNA) where: Base-Base interactions energy: -87.014 where: short stacking energy: -80.843 Base-Backbone interact. energy: 2.284 local terms energy: -153.286316 where: bonds (distance) C4'-P energy: -36.934 bonds (distance) P-C4' energy: -47.514 flat angles C4'-P-C4' energy: -44.969 flat angles P-C4'-P energy: -15.106 tors. eta vs tors. theta energy: -8.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -861.469859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.469859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.469859 (E_RNA) where: Base-Base interactions energy: -595.978 where: short stacking energy: -256.450 Base-Backbone interact. energy: -0.876 local terms energy: -264.615995 where: bonds (distance) C4'-P energy: -53.374 bonds (distance) P-C4' energy: -49.484 flat angles C4'-P-C4' energy: -50.921 flat angles P-C4'-P energy: -39.170 tors. eta vs tors. theta energy: -71.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -804.196672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.196672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.196672 (E_RNA) where: Base-Base interactions energy: -543.208 where: short stacking energy: -236.699 Base-Backbone interact. energy: -1.596 local terms energy: -259.393386 where: bonds (distance) C4'-P energy: -57.959 bonds (distance) P-C4' energy: -43.320 flat angles C4'-P-C4' energy: -51.828 flat angles P-C4'-P energy: -34.653 tors. eta vs tors. theta energy: -71.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -717.130520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.130520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.130520 (E_RNA) where: Base-Base interactions energy: -482.746 where: short stacking energy: -207.928 Base-Backbone interact. energy: 0.481 local terms energy: -234.865674 where: bonds (distance) C4'-P energy: -43.932 bonds (distance) P-C4' energy: -54.192 flat angles C4'-P-C4' energy: -50.755 flat angles P-C4'-P energy: -37.992 tors. eta vs tors. theta energy: -47.995 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: 3 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -628.446791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.446791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.446791 (E_RNA) where: Base-Base interactions energy: -417.785 where: short stacking energy: -187.427 Base-Backbone interact. energy: -1.220 local terms energy: -209.442683 where: bonds (distance) C4'-P energy: -46.396 bonds (distance) P-C4' energy: -53.405 flat angles C4'-P-C4' energy: -43.769 flat angles P-C4'-P energy: -21.087 tors. eta vs tors. theta energy: -44.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -660.454345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.454345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.454345 (E_RNA) where: Base-Base interactions energy: -440.591 where: short stacking energy: -196.737 Base-Backbone interact. energy: 4.441 local terms energy: -224.303557 where: bonds (distance) C4'-P energy: -46.332 bonds (distance) P-C4' energy: -50.002 flat angles C4'-P-C4' energy: -48.007 flat angles P-C4'-P energy: -29.526 tors. eta vs tors. theta energy: -50.436 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: 6, replica: 1 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -564.535244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.535244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.535244 (E_RNA) where: Base-Base interactions energy: -374.047 where: short stacking energy: -160.359 Base-Backbone interact. energy: 0.066 local terms energy: -190.553914 where: bonds (distance) C4'-P energy: -44.829 bonds (distance) P-C4' energy: -46.280 flat angles C4'-P-C4' energy: -44.565 flat angles P-C4'-P energy: -27.741 tors. eta vs tors. theta energy: -27.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -422.799937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.799937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.799937 (E_RNA) where: Base-Base interactions energy: -243.691 where: short stacking energy: -112.819 Base-Backbone interact. energy: -1.405 local terms energy: -177.703459 where: bonds (distance) C4'-P energy: -49.032 bonds (distance) P-C4' energy: -39.320 flat angles C4'-P-C4' energy: -40.442 flat angles P-C4'-P energy: -31.786 tors. eta vs tors. theta energy: -17.123 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: 8, replica: 4 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -387.173568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.173568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.173568 (E_RNA) where: Base-Base interactions energy: -212.685 where: short stacking energy: -129.648 Base-Backbone interact. energy: 1.460 local terms energy: -175.948170 where: bonds (distance) C4'-P energy: -45.939 bonds (distance) P-C4' energy: -46.907 flat angles C4'-P-C4' energy: -35.379 flat angles P-C4'-P energy: -26.822 tors. eta vs tors. theta energy: -20.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -304.016725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.016725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.016725 (E_RNA) where: Base-Base interactions energy: -134.475 where: short stacking energy: -84.567 Base-Backbone interact. energy: 3.919 local terms energy: -173.460878 where: bonds (distance) C4'-P energy: -44.612 bonds (distance) P-C4' energy: -42.818 flat angles C4'-P-C4' energy: -51.161 flat angles P-C4'-P energy: -29.619 tors. eta vs tors. theta energy: -5.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -236.230207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.230207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.230207 (E_RNA) where: Base-Base interactions energy: -91.165 where: short stacking energy: -70.677 Base-Backbone interact. energy: 0.437 local terms energy: -145.502062 where: bonds (distance) C4'-P energy: -42.039 bonds (distance) P-C4' energy: -50.076 flat angles C4'-P-C4' energy: -39.156 flat angles P-C4'-P energy: -16.079 tors. eta vs tors. theta energy: 1.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -858.191165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.191165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.191165 (E_RNA) where: Base-Base interactions energy: -586.122 where: short stacking energy: -268.521 Base-Backbone interact. energy: -2.512 local terms energy: -269.557150 where: bonds (distance) C4'-P energy: -45.582 bonds (distance) P-C4' energy: -49.482 flat angles C4'-P-C4' energy: -62.618 flat angles P-C4'-P energy: -39.198 tors. eta vs tors. theta energy: -72.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -815.824280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.824280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.824280 (E_RNA) where: Base-Base interactions energy: -546.975 where: short stacking energy: -228.980 Base-Backbone interact. energy: -0.562 local terms energy: -268.287090 where: bonds (distance) C4'-P energy: -46.577 bonds (distance) P-C4' energy: -52.640 flat angles C4'-P-C4' energy: -58.693 flat angles P-C4'-P energy: -36.494 tors. eta vs tors. theta energy: -73.883 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: 3, replica: 7 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -740.147271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.147271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.147271 (E_RNA) where: Base-Base interactions energy: -486.158 where: short stacking energy: -214.675 Base-Backbone interact. energy: -0.392 local terms energy: -253.596734 where: bonds (distance) C4'-P energy: -53.295 bonds (distance) P-C4' energy: -57.257 flat angles C4'-P-C4' energy: -56.043 flat angles P-C4'-P energy: -34.430 tors. eta vs tors. theta energy: -52.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -677.314558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.314558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.314558 (E_RNA) where: Base-Base interactions energy: -430.966 where: short stacking energy: -204.830 Base-Backbone interact. energy: -0.527 local terms energy: -245.821601 where: bonds (distance) C4'-P energy: -52.202 bonds (distance) P-C4' energy: -49.370 flat angles C4'-P-C4' energy: -51.008 flat angles P-C4'-P energy: -35.383 tors. eta vs tors. theta energy: -57.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -582.650712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.650712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.650712 (E_RNA) where: Base-Base interactions energy: -372.724 where: short stacking energy: -173.500 Base-Backbone interact. energy: -1.100 local terms energy: -208.825933 where: bonds (distance) C4'-P energy: -52.158 bonds (distance) P-C4' energy: -56.929 flat angles C4'-P-C4' energy: -35.170 flat angles P-C4'-P energy: -22.600 tors. eta vs tors. theta energy: -41.969 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: 1 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -590.454469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.454469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.454469 (E_RNA) where: Base-Base interactions energy: -372.466 where: short stacking energy: -176.570 Base-Backbone interact. energy: 0.448 local terms energy: -218.436459 where: bonds (distance) C4'-P energy: -47.403 bonds (distance) P-C4' energy: -39.764 flat angles C4'-P-C4' energy: -48.987 flat angles P-C4'-P energy: -36.712 tors. eta vs tors. theta energy: -45.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -484.261552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.261552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.261552 (E_RNA) where: Base-Base interactions energy: -285.830 where: short stacking energy: -155.592 Base-Backbone interact. energy: -0.505 local terms energy: -197.926892 where: bonds (distance) C4'-P energy: -50.317 bonds (distance) P-C4' energy: -46.663 flat angles C4'-P-C4' energy: -43.583 flat angles P-C4'-P energy: -28.490 tors. eta vs tors. theta energy: -28.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -363.249050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.249050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.249050 (E_RNA) where: Base-Base interactions energy: -194.912 where: short stacking energy: -109.136 Base-Backbone interact. energy: 1.105 local terms energy: -169.442316 where: bonds (distance) C4'-P energy: -41.639 bonds (distance) P-C4' energy: -36.768 flat angles C4'-P-C4' energy: -36.485 flat angles P-C4'-P energy: -22.948 tors. eta vs tors. theta energy: -31.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -304.714335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.714335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.714335 (E_RNA) where: Base-Base interactions energy: -150.464 where: short stacking energy: -91.023 Base-Backbone interact. energy: -0.291 local terms energy: -153.958693 where: bonds (distance) C4'-P energy: -35.649 bonds (distance) P-C4' energy: -42.069 flat angles C4'-P-C4' energy: -39.420 flat angles P-C4'-P energy: -23.703 tors. eta vs tors. theta energy: -13.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -231.407335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.407335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.407335 (E_RNA) where: Base-Base interactions energy: -66.961 where: short stacking energy: -65.083 Base-Backbone interact. energy: -0.156 local terms energy: -164.289717 where: bonds (distance) C4'-P energy: -44.474 bonds (distance) P-C4' energy: -51.240 flat angles C4'-P-C4' energy: -47.356 flat angles P-C4'-P energy: -26.834 tors. eta vs tors. theta energy: 5.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -829.741005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.741005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.741005 (E_RNA) where: Base-Base interactions energy: -572.494 where: short stacking energy: -251.287 Base-Backbone interact. energy: 1.113 local terms energy: -258.360415 where: bonds (distance) C4'-P energy: -46.411 bonds (distance) P-C4' energy: -49.767 flat angles C4'-P-C4' energy: -57.899 flat angles P-C4'-P energy: -34.017 tors. eta vs tors. theta energy: -70.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -826.268565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.268565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.268565 (E_RNA) where: Base-Base interactions energy: -565.119 where: short stacking energy: -233.340 Base-Backbone interact. energy: -2.150 local terms energy: -258.999957 where: bonds (distance) C4'-P energy: -52.806 bonds (distance) P-C4' energy: -44.054 flat angles C4'-P-C4' energy: -60.803 flat angles P-C4'-P energy: -38.165 tors. eta vs tors. theta energy: -63.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -718.705693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.705693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.705693 (E_RNA) where: Base-Base interactions energy: -459.540 where: short stacking energy: -199.310 Base-Backbone interact. energy: -0.820 local terms energy: -258.345660 where: bonds (distance) C4'-P energy: -57.936 bonds (distance) P-C4' energy: -52.799 flat angles C4'-P-C4' energy: -55.496 flat angles P-C4'-P energy: -30.623 tors. eta vs tors. theta energy: -61.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -680.405743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.405743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.405743 (E_RNA) where: Base-Base interactions energy: -448.911 where: short stacking energy: -199.645 Base-Backbone interact. energy: 2.211 local terms energy: -233.705542 where: bonds (distance) C4'-P energy: -52.923 bonds (distance) P-C4' energy: -46.668 flat angles C4'-P-C4' energy: -53.627 flat angles P-C4'-P energy: -34.248 tors. eta vs tors. theta energy: -46.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -596.657657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.657657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.657657 (E_RNA) where: Base-Base interactions energy: -384.866 where: short stacking energy: -172.935 Base-Backbone interact. energy: -0.739 local terms energy: -211.051846 where: bonds (distance) C4'-P energy: -47.536 bonds (distance) P-C4' energy: -57.824 flat angles C4'-P-C4' energy: -36.062 flat angles P-C4'-P energy: -27.831 tors. eta vs tors. theta energy: -41.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -593.795434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.795434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.795434 (E_RNA) where: Base-Base interactions energy: -361.198 where: short stacking energy: -172.100 Base-Backbone interact. energy: 0.790 local terms energy: -233.388307 where: bonds (distance) C4'-P energy: -38.683 bonds (distance) P-C4' energy: -57.827 flat angles C4'-P-C4' energy: -53.650 flat angles P-C4'-P energy: -37.262 tors. eta vs tors. theta energy: -45.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -485.607083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.607083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.607083 (E_RNA) where: Base-Base interactions energy: -287.466 where: short stacking energy: -150.246 Base-Backbone interact. energy: -0.840 local terms energy: -197.300514 where: bonds (distance) C4'-P energy: -46.614 bonds (distance) P-C4' energy: -49.945 flat angles C4'-P-C4' energy: -46.254 flat angles P-C4'-P energy: -22.623 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: 4 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -376.681099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.681099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.681099 (E_RNA) where: Base-Base interactions energy: -222.484 where: short stacking energy: -110.764 Base-Backbone interact. energy: -2.802 local terms energy: -151.395642 where: bonds (distance) C4'-P energy: -39.585 bonds (distance) P-C4' energy: -54.687 flat angles C4'-P-C4' energy: -32.049 flat angles P-C4'-P energy: -22.495 tors. eta vs tors. theta energy: -2.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -308.958615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.958615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.958615 (E_RNA) where: Base-Base interactions energy: -142.195 where: short stacking energy: -89.453 Base-Backbone interact. energy: -0.268 local terms energy: -166.496172 where: bonds (distance) C4'-P energy: -43.102 bonds (distance) P-C4' energy: -48.670 flat angles C4'-P-C4' energy: -41.786 flat angles P-C4'-P energy: -23.017 tors. eta vs tors. theta energy: -9.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -215.298634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.298634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.298634 (E_RNA) where: Base-Base interactions energy: -75.353 where: short stacking energy: -67.656 Base-Backbone interact. energy: -0.443 local terms energy: -139.502483 where: bonds (distance) C4'-P energy: -38.101 bonds (distance) P-C4' energy: -43.997 flat angles C4'-P-C4' energy: -43.045 flat angles P-C4'-P energy: -18.504 tors. eta vs tors. theta energy: 4.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -854.440473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.440473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.440473 (E_RNA) where: Base-Base interactions energy: -579.759 where: short stacking energy: -249.141 Base-Backbone interact. energy: -0.974 local terms energy: -273.708032 where: bonds (distance) C4'-P energy: -52.410 bonds (distance) P-C4' energy: -55.088 flat angles C4'-P-C4' energy: -57.998 flat angles P-C4'-P energy: -43.305 tors. eta vs tors. theta energy: -64.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -824.055649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.055649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.055649 (E_RNA) where: Base-Base interactions energy: -569.714 where: short stacking energy: -237.529 Base-Backbone interact. energy: -0.603 local terms energy: -253.738552 where: bonds (distance) C4'-P energy: -43.299 bonds (distance) P-C4' energy: -49.981 flat angles C4'-P-C4' energy: -56.309 flat angles P-C4'-P energy: -31.714 tors. eta vs tors. theta energy: -72.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -714.007201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.007201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.007201 (E_RNA) where: Base-Base interactions energy: -451.705 where: short stacking energy: -223.087 Base-Backbone interact. energy: -0.667 local terms energy: -261.634693 where: bonds (distance) C4'-P energy: -59.765 bonds (distance) P-C4' energy: -49.619 flat angles C4'-P-C4' energy: -48.153 flat angles P-C4'-P energy: -37.991 tors. eta vs tors. theta energy: -66.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -687.095679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.095679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.095679 (E_RNA) where: Base-Base interactions energy: -454.914 where: short stacking energy: -200.645 Base-Backbone interact. energy: -1.755 local terms energy: -230.426221 where: bonds (distance) C4'-P energy: -40.901 bonds (distance) P-C4' energy: -50.907 flat angles C4'-P-C4' energy: -48.727 flat angles P-C4'-P energy: -38.934 tors. eta vs tors. theta energy: -50.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -574.026987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.026987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.026987 (E_RNA) where: Base-Base interactions energy: -370.001 where: short stacking energy: -159.581 Base-Backbone interact. energy: -2.431 local terms energy: -201.595008 where: bonds (distance) C4'-P energy: -51.125 bonds (distance) P-C4' energy: -39.889 flat angles C4'-P-C4' energy: -49.434 flat angles P-C4'-P energy: -30.675 tors. eta vs tors. theta energy: -30.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -574.222148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.222148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.222148 (E_RNA) where: Base-Base interactions energy: -367.933 where: short stacking energy: -171.735 Base-Backbone interact. energy: -0.541 local terms energy: -205.748237 where: bonds (distance) C4'-P energy: -44.313 bonds (distance) P-C4' energy: -49.952 flat angles C4'-P-C4' energy: -45.823 flat angles P-C4'-P energy: -29.661 tors. eta vs tors. theta energy: -35.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -449.852439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.852439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.852439 (E_RNA) where: Base-Base interactions energy: -259.015 where: short stacking energy: -130.132 Base-Backbone interact. energy: 0.289 local terms energy: -191.126306 where: bonds (distance) C4'-P energy: -49.389 bonds (distance) P-C4' energy: -44.326 flat angles C4'-P-C4' energy: -48.794 flat angles P-C4'-P energy: -26.691 tors. eta vs tors. theta energy: -21.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -329.272983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.272983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.272983 (E_RNA) where: Base-Base interactions energy: -169.366 where: short stacking energy: -108.666 Base-Backbone interact. energy: -0.907 local terms energy: -158.999878 where: bonds (distance) C4'-P energy: -31.868 bonds (distance) P-C4' energy: -47.202 flat angles C4'-P-C4' energy: -45.936 flat angles P-C4'-P energy: -20.023 tors. eta vs tors. theta energy: -13.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -399.704971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.704971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.704971 (E_RNA) where: Base-Base interactions energy: -231.351 where: short stacking energy: -124.568 Base-Backbone interact. energy: 1.435 local terms energy: -169.789783 where: bonds (distance) C4'-P energy: -45.282 bonds (distance) P-C4' energy: -43.984 flat angles C4'-P-C4' energy: -35.929 flat angles P-C4'-P energy: -16.151 tors. eta vs tors. theta energy: -28.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -214.995132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.995132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.995132 (E_RNA) where: Base-Base interactions energy: -82.152 where: short stacking energy: -51.018 Base-Backbone interact. energy: -1.613 local terms energy: -131.230440 where: bonds (distance) C4'-P energy: -31.467 bonds (distance) P-C4' energy: -48.051 flat angles C4'-P-C4' energy: -29.897 flat angles P-C4'-P energy: -27.442 tors. eta vs tors. theta energy: 5.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -839.632753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.632753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.632753 (E_RNA) where: Base-Base interactions energy: -577.233 where: short stacking energy: -235.949 Base-Backbone interact. energy: -0.809 local terms energy: -261.590639 where: bonds (distance) C4'-P energy: -47.777 bonds (distance) P-C4' energy: -50.784 flat angles C4'-P-C4' energy: -57.154 flat angles P-C4'-P energy: -36.376 tors. eta vs tors. theta energy: -69.500 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: 8 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -847.126580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.126580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.126580 (E_RNA) where: Base-Base interactions energy: -587.051 where: short stacking energy: -251.939 Base-Backbone interact. energy: -1.272 local terms energy: -258.804441 where: bonds (distance) C4'-P energy: -47.672 bonds (distance) P-C4' energy: -50.220 flat angles C4'-P-C4' energy: -55.885 flat angles P-C4'-P energy: -34.843 tors. eta vs tors. theta energy: -70.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -733.956010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.956010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.956010 (E_RNA) where: Base-Base interactions energy: -494.557 where: short stacking energy: -229.359 Base-Backbone interact. energy: 0.063 local terms energy: -239.461306 where: bonds (distance) C4'-P energy: -52.492 bonds (distance) P-C4' energy: -48.569 flat angles C4'-P-C4' energy: -46.521 flat angles P-C4'-P energy: -35.719 tors. eta vs tors. theta energy: -56.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -718.913272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.913272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.913272 (E_RNA) where: Base-Base interactions energy: -475.559 where: short stacking energy: -225.662 Base-Backbone interact. energy: -0.063 local terms energy: -243.291323 where: bonds (distance) C4'-P energy: -52.164 bonds (distance) P-C4' energy: -42.804 flat angles C4'-P-C4' energy: -56.200 flat angles P-C4'-P energy: -28.325 tors. eta vs tors. theta energy: -63.798 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: 1 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -612.530081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.530081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.530081 (E_RNA) where: Base-Base interactions energy: -387.110 where: short stacking energy: -182.481 Base-Backbone interact. energy: 0.865 local terms energy: -226.284561 where: bonds (distance) C4'-P energy: -45.305 bonds (distance) P-C4' energy: -54.816 flat angles C4'-P-C4' energy: -59.526 flat angles P-C4'-P energy: -25.796 tors. eta vs tors. theta energy: -40.842 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: 3 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -561.686072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.686072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.686072 (E_RNA) where: Base-Base interactions energy: -338.899 where: short stacking energy: -144.922 Base-Backbone interact. energy: -2.127 local terms energy: -220.659563 where: bonds (distance) C4'-P energy: -48.431 bonds (distance) P-C4' energy: -51.310 flat angles C4'-P-C4' energy: -47.430 flat angles P-C4'-P energy: -40.537 tors. eta vs tors. theta energy: -32.952 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: 66 Temperature: 1.200000 Total energy: -509.877705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.877705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.877705 (E_RNA) where: Base-Base interactions energy: -323.465 where: short stacking energy: -128.431 Base-Backbone interact. energy: -0.168 local terms energy: -186.244066 where: bonds (distance) C4'-P energy: -43.152 bonds (distance) P-C4' energy: -47.559 flat angles C4'-P-C4' energy: -40.238 flat angles P-C4'-P energy: -27.245 tors. eta vs tors. theta energy: -28.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -343.302121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.302121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.302121 (E_RNA) where: Base-Base interactions energy: -183.079 where: short stacking energy: -116.734 Base-Backbone interact. energy: 0.416 local terms energy: -160.639444 where: bonds (distance) C4'-P energy: -48.184 bonds (distance) P-C4' energy: -37.985 flat angles C4'-P-C4' energy: -51.394 flat angles P-C4'-P energy: -16.093 tors. eta vs tors. theta energy: -6.983 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: 4 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -362.163962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.163962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.163962 (E_RNA) where: Base-Base interactions energy: -204.822 where: short stacking energy: -98.247 Base-Backbone interact. energy: -2.911 local terms energy: -154.431545 where: bonds (distance) C4'-P energy: -33.120 bonds (distance) P-C4' energy: -42.516 flat angles C4'-P-C4' energy: -41.343 flat angles P-C4'-P energy: -28.174 tors. eta vs tors. theta energy: -9.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -213.889788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.889788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.889788 (E_RNA) where: Base-Base interactions energy: -93.095 where: short stacking energy: -67.236 Base-Backbone interact. energy: -1.853 local terms energy: -118.941170 where: bonds (distance) C4'-P energy: -29.648 bonds (distance) P-C4' energy: -38.089 flat angles C4'-P-C4' energy: -41.011 flat angles P-C4'-P energy: -6.994 tors. eta vs tors. theta energy: -3.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -838.737412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.737412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.737412 (E_RNA) where: Base-Base interactions energy: -560.813 where: short stacking energy: -242.421 Base-Backbone interact. energy: -1.279 local terms energy: -276.645997 where: bonds (distance) C4'-P energy: -51.522 bonds (distance) P-C4' energy: -49.932 flat angles C4'-P-C4' energy: -57.630 flat angles P-C4'-P energy: -41.771 tors. eta vs tors. theta energy: -75.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -841.437364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.437364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.437364 (E_RNA) where: Base-Base interactions energy: -569.400 where: short stacking energy: -253.420 Base-Backbone interact. energy: 0.962 local terms energy: -272.999406 where: bonds (distance) C4'-P energy: -50.041 bonds (distance) P-C4' energy: -53.484 flat angles C4'-P-C4' energy: -59.330 flat angles P-C4'-P energy: -43.973 tors. eta vs tors. theta energy: -66.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -765.927536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.927536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.927536 (E_RNA) where: Base-Base interactions energy: -500.941 where: short stacking energy: -228.745 Base-Backbone interact. energy: -2.939 local terms energy: -262.047714 where: bonds (distance) C4'-P energy: -52.605 bonds (distance) P-C4' energy: -47.019 flat angles C4'-P-C4' energy: -55.669 flat angles P-C4'-P energy: -41.391 tors. eta vs tors. theta energy: -65.364 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: 4, replica: 7 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -721.553533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.553533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.553533 (E_RNA) where: Base-Base interactions energy: -496.444 where: short stacking energy: -201.244 Base-Backbone interact. energy: -0.917 local terms energy: -224.192142 where: bonds (distance) C4'-P energy: -41.687 bonds (distance) P-C4' energy: -53.952 flat angles C4'-P-C4' energy: -46.545 flat angles P-C4'-P energy: -33.938 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: 5, replica: 1 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -632.916137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.916137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.916137 (E_RNA) where: Base-Base interactions energy: -397.384 where: short stacking energy: -173.380 Base-Backbone interact. energy: -1.622 local terms energy: -233.909877 where: bonds (distance) C4'-P energy: -48.533 bonds (distance) P-C4' energy: -50.107 flat angles C4'-P-C4' energy: -55.644 flat angles P-C4'-P energy: -29.926 tors. eta vs tors. theta energy: -49.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -571.124642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.124642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.124642 (E_RNA) where: Base-Base interactions energy: -371.152 where: short stacking energy: -160.207 Base-Backbone interact. energy: -1.863 local terms energy: -198.109612 where: bonds (distance) C4'-P energy: -47.271 bonds (distance) P-C4' energy: -43.290 flat angles C4'-P-C4' energy: -45.841 flat angles P-C4'-P energy: -19.193 tors. eta vs tors. theta energy: -42.514 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: 3 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -516.717314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.717314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.717314 (E_RNA) where: Base-Base interactions energy: -318.627 where: short stacking energy: -132.764 Base-Backbone interact. energy: -1.253 local terms energy: -196.837020 where: bonds (distance) C4'-P energy: -41.433 bonds (distance) P-C4' energy: -51.285 flat angles C4'-P-C4' energy: -40.809 flat angles P-C4'-P energy: -32.960 tors. eta vs tors. theta energy: -30.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -416.744159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.744159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.744159 (E_RNA) where: Base-Base interactions energy: -238.737 where: short stacking energy: -133.513 Base-Backbone interact. energy: -0.599 local terms energy: -177.407993 where: bonds (distance) C4'-P energy: -44.383 bonds (distance) P-C4' energy: -48.763 flat angles C4'-P-C4' energy: -46.298 flat angles P-C4'-P energy: -16.479 tors. eta vs tors. theta energy: -21.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -315.608917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.608917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.608917 (E_RNA) where: Base-Base interactions energy: -159.478 where: short stacking energy: -85.458 Base-Backbone interact. energy: 1.065 local terms energy: -157.195268 where: bonds (distance) C4'-P energy: -51.744 bonds (distance) P-C4' energy: -41.410 flat angles C4'-P-C4' energy: -39.142 flat angles P-C4'-P energy: -18.967 tors. eta vs tors. theta energy: -5.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -215.745421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.745421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.745421 (E_RNA) where: Base-Base interactions energy: -68.105 where: short stacking energy: -57.507 Base-Backbone interact. energy: -0.382 local terms energy: -147.258693 where: bonds (distance) C4'-P energy: -49.276 bonds (distance) P-C4' energy: -49.027 flat angles C4'-P-C4' energy: -41.882 flat angles P-C4'-P energy: -13.187 tors. eta vs tors. theta energy: 6.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -836.740502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.740502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.740502 (E_RNA) where: Base-Base interactions energy: -572.759 where: short stacking energy: -239.436 Base-Backbone interact. energy: -0.741 local terms energy: -263.241123 where: bonds (distance) C4'-P energy: -42.443 bonds (distance) P-C4' energy: -57.441 flat angles C4'-P-C4' energy: -50.125 flat angles P-C4'-P energy: -42.122 tors. eta vs tors. theta energy: -71.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -830.408332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.408332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.408332 (E_RNA) where: Base-Base interactions energy: -580.217 where: short stacking energy: -256.908 Base-Backbone interact. energy: -1.189 local terms energy: -249.002199 where: bonds (distance) C4'-P energy: -43.464 bonds (distance) P-C4' energy: -53.474 flat angles C4'-P-C4' energy: -47.803 flat angles P-C4'-P energy: -36.821 tors. eta vs tors. theta energy: -67.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -753.173787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.173787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.173787 (E_RNA) where: Base-Base interactions energy: -514.002 where: short stacking energy: -214.370 Base-Backbone interact. energy: -3.072 local terms energy: -236.099737 where: bonds (distance) C4'-P energy: -46.958 bonds (distance) P-C4' energy: -50.707 flat angles C4'-P-C4' energy: -52.760 flat angles P-C4'-P energy: -31.608 tors. eta vs tors. theta energy: -54.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -732.360287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.360287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.360287 (E_RNA) where: Base-Base interactions energy: -472.929 where: short stacking energy: -221.088 Base-Backbone interact. energy: -1.925 local terms energy: -257.506396 where: bonds (distance) C4'-P energy: -51.854 bonds (distance) P-C4' energy: -41.786 flat angles C4'-P-C4' energy: -59.396 flat angles P-C4'-P energy: -38.173 tors. eta vs tors. theta energy: -66.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -641.604834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.604834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.604834 (E_RNA) where: Base-Base interactions energy: -413.359 where: short stacking energy: -186.783 Base-Backbone interact. energy: -1.406 local terms energy: -226.839819 where: bonds (distance) C4'-P energy: -43.025 bonds (distance) P-C4' energy: -42.272 flat angles C4'-P-C4' energy: -51.672 flat angles P-C4'-P energy: -40.666 tors. eta vs tors. theta energy: -49.205 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: 6, replica: 2 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -607.171340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.171340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.171340 (E_RNA) where: Base-Base interactions energy: -406.924 where: short stacking energy: -182.274 Base-Backbone interact. energy: -0.816 local terms energy: -199.431047 where: bonds (distance) C4'-P energy: -34.244 bonds (distance) P-C4' energy: -48.360 flat angles C4'-P-C4' energy: -49.467 flat angles P-C4'-P energy: -21.232 tors. eta vs tors. theta energy: -46.128 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: 68 Temperature: 1.200000 Total energy: -542.542467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.542467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.542467 (E_RNA) where: Base-Base interactions energy: -352.521 where: short stacking energy: -153.667 Base-Backbone interact. energy: -1.683 local terms energy: -188.338253 where: bonds (distance) C4'-P energy: -46.621 bonds (distance) P-C4' energy: -43.980 flat angles C4'-P-C4' energy: -49.856 flat angles P-C4'-P energy: -21.093 tors. eta vs tors. theta energy: -26.789 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: 8, replica: 4 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -443.235751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.235751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.235751 (E_RNA) where: Base-Base interactions energy: -267.676 where: short stacking energy: -122.235 Base-Backbone interact. energy: 0.442 local terms energy: -176.001719 where: bonds (distance) C4'-P energy: -43.546 bonds (distance) P-C4' energy: -37.409 flat angles C4'-P-C4' energy: -50.241 flat angles P-C4'-P energy: -23.151 tors. eta vs tors. theta energy: -21.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -312.742016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.742016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.742016 (E_RNA) where: Base-Base interactions energy: -165.007 where: short stacking energy: -107.080 Base-Backbone interact. energy: 0.344 local terms energy: -148.078656 where: bonds (distance) C4'-P energy: -32.066 bonds (distance) P-C4' energy: -37.545 flat angles C4'-P-C4' energy: -33.094 flat angles P-C4'-P energy: -33.474 tors. eta vs tors. theta energy: -11.899 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: 10 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -215.953691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.953691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.953691 (E_RNA) where: Base-Base interactions energy: -66.450 where: short stacking energy: -63.822 Base-Backbone interact. energy: -0.033 local terms energy: -149.471193 where: bonds (distance) C4'-P energy: -40.022 bonds (distance) P-C4' energy: -44.005 flat angles C4'-P-C4' energy: -30.605 flat angles P-C4'-P energy: -32.316 tors. eta vs tors. theta energy: -2.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -844.157735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.157735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.157735 (E_RNA) where: Base-Base interactions energy: -578.610 where: short stacking energy: -235.118 Base-Backbone interact. energy: -2.535 local terms energy: -263.012052 where: bonds (distance) C4'-P energy: -51.331 bonds (distance) P-C4' energy: -51.438 flat angles C4'-P-C4' energy: -49.033 flat angles P-C4'-P energy: -39.206 tors. eta vs tors. theta energy: -72.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -818.663648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.663648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.663648 (E_RNA) where: Base-Base interactions energy: -549.154 where: short stacking energy: -254.156 Base-Backbone interact. energy: -2.834 local terms energy: -266.675794 where: bonds (distance) C4'-P energy: -52.576 bonds (distance) P-C4' energy: -51.682 flat angles C4'-P-C4' energy: -60.544 flat angles P-C4'-P energy: -30.708 tors. eta vs tors. theta energy: -71.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -765.188783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.188783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.188783 (E_RNA) where: Base-Base interactions energy: -543.147 where: short stacking energy: -214.833 Base-Backbone interact. energy: -1.815 local terms energy: -220.226645 where: bonds (distance) C4'-P energy: -49.456 bonds (distance) P-C4' energy: -46.186 flat angles C4'-P-C4' energy: -49.493 flat angles P-C4'-P energy: -22.364 tors. eta vs tors. theta energy: -52.727 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: 1 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -676.162681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.162681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.162681 (E_RNA) where: Base-Base interactions energy: -434.465 where: short stacking energy: -199.249 Base-Backbone interact. energy: -0.724 local terms energy: -240.973328 where: bonds (distance) C4'-P energy: -52.483 bonds (distance) P-C4' energy: -51.365 flat angles C4'-P-C4' energy: -53.855 flat angles P-C4'-P energy: -35.395 tors. eta vs tors. theta energy: -47.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -704.660434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.660434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.660434 (E_RNA) where: Base-Base interactions energy: -475.107 where: short stacking energy: -217.033 Base-Backbone interact. energy: -0.439 local terms energy: -229.114837 where: bonds (distance) C4'-P energy: -39.196 bonds (distance) P-C4' energy: -53.957 flat angles C4'-P-C4' energy: -42.776 flat angles P-C4'-P energy: -30.036 tors. eta vs tors. theta energy: -63.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -565.188013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.188013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.188013 (E_RNA) where: Base-Base interactions energy: -351.369 where: short stacking energy: -149.223 Base-Backbone interact. energy: 0.110 local terms energy: -213.929653 where: bonds (distance) C4'-P energy: -50.737 bonds (distance) P-C4' energy: -53.406 flat angles C4'-P-C4' energy: -50.768 flat angles P-C4'-P energy: -28.165 tors. eta vs tors. theta energy: -30.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -538.095261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.095261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.095261 (E_RNA) where: Base-Base interactions energy: -349.781 where: short stacking energy: -159.729 Base-Backbone interact. energy: 2.489 local terms energy: -190.803982 where: bonds (distance) C4'-P energy: -44.593 bonds (distance) P-C4' energy: -38.377 flat angles C4'-P-C4' energy: -35.518 flat angles P-C4'-P energy: -32.097 tors. eta vs tors. theta energy: -40.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -405.728826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.728826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.728826 (E_RNA) where: Base-Base interactions energy: -231.722 where: short stacking energy: -123.269 Base-Backbone interact. energy: -0.976 local terms energy: -173.031209 where: bonds (distance) C4'-P energy: -35.810 bonds (distance) P-C4' energy: -41.177 flat angles C4'-P-C4' energy: -53.046 flat angles P-C4'-P energy: -23.989 tors. eta vs tors. theta energy: -19.009 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: 69 Temperature: 1.300000 Total energy: -318.657886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.657886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.657886 (E_RNA) where: Base-Base interactions energy: -156.116 where: short stacking energy: -99.138 Base-Backbone interact. energy: -0.187 local terms energy: -162.354760 where: bonds (distance) C4'-P energy: -45.789 bonds (distance) P-C4' energy: -49.820 flat angles C4'-P-C4' energy: -36.148 flat angles P-C4'-P energy: -18.832 tors. eta vs tors. theta energy: -11.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -227.988139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.988139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.988139 (E_RNA) where: Base-Base interactions energy: -78.906 where: short stacking energy: -58.851 Base-Backbone interact. energy: 0.111 local terms energy: -149.192610 where: bonds (distance) C4'-P energy: -47.744 bonds (distance) P-C4' energy: -50.817 flat angles C4'-P-C4' energy: -43.776 flat angles P-C4'-P energy: -12.870 tors. eta vs tors. theta energy: 6.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -831.795528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.795528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.795528 (E_RNA) where: Base-Base interactions energy: -551.710 where: short stacking energy: -244.075 Base-Backbone interact. energy: -1.413 local terms energy: -278.672305 where: bonds (distance) C4'-P energy: -53.601 bonds (distance) P-C4' energy: -48.104 flat angles C4'-P-C4' energy: -59.428 flat angles P-C4'-P energy: -38.862 tors. eta vs tors. theta energy: -78.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -817.998330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.998330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.998330 (E_RNA) where: Base-Base interactions energy: -548.757 where: short stacking energy: -241.867 Base-Backbone interact. energy: -0.923 local terms energy: -268.318322 where: bonds (distance) C4'-P energy: -48.694 bonds (distance) P-C4' energy: -50.584 flat angles C4'-P-C4' energy: -59.117 flat angles P-C4'-P energy: -44.067 tors. eta vs tors. theta energy: -65.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -758.144582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.144582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.144582 (E_RNA) where: Base-Base interactions energy: -528.669 where: short stacking energy: -208.742 Base-Backbone interact. energy: -1.010 local terms energy: -228.465199 where: bonds (distance) C4'-P energy: -38.345 bonds (distance) P-C4' energy: -55.680 flat angles C4'-P-C4' energy: -51.314 flat angles P-C4'-P energy: -28.376 tors. eta vs tors. theta energy: -54.751 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: 1 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -674.918942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.918942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.918942 (E_RNA) where: Base-Base interactions energy: -429.683 where: short stacking energy: -199.064 Base-Backbone interact. energy: -0.451 local terms energy: -244.785536 where: bonds (distance) C4'-P energy: -52.831 bonds (distance) P-C4' energy: -54.501 flat angles C4'-P-C4' energy: -48.887 flat angles P-C4'-P energy: -32.680 tors. eta vs tors. theta energy: -55.887 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: 5 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -672.766424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.766424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.766424 (E_RNA) where: Base-Base interactions energy: -430.346 where: short stacking energy: -197.187 Base-Backbone interact. energy: -0.545 local terms energy: -241.875372 where: bonds (distance) C4'-P energy: -44.878 bonds (distance) P-C4' energy: -48.226 flat angles C4'-P-C4' energy: -55.248 flat angles P-C4'-P energy: -34.826 tors. eta vs tors. theta energy: -58.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -579.506816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.506816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.506816 (E_RNA) where: Base-Base interactions energy: -398.183 where: short stacking energy: -174.037 Base-Backbone interact. energy: -2.750 local terms energy: -178.573720 where: bonds (distance) C4'-P energy: -40.085 bonds (distance) P-C4' energy: -45.348 flat angles C4'-P-C4' energy: -36.553 flat angles P-C4'-P energy: -31.393 tors. eta vs tors. theta energy: -25.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -474.722888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.722888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.722888 (E_RNA) where: Base-Base interactions energy: -300.915 where: short stacking energy: -130.183 Base-Backbone interact. energy: -0.852 local terms energy: -172.955910 where: bonds (distance) C4'-P energy: -40.959 bonds (distance) P-C4' energy: -43.358 flat angles C4'-P-C4' energy: -36.668 flat angles P-C4'-P energy: -27.127 tors. eta vs tors. theta energy: -24.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -402.750800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.750800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.750800 (E_RNA) where: Base-Base interactions energy: -237.082 where: short stacking energy: -118.204 Base-Backbone interact. energy: 0.985 local terms energy: -166.654246 where: bonds (distance) C4'-P energy: -53.585 bonds (distance) P-C4' energy: -40.881 flat angles C4'-P-C4' energy: -28.072 flat angles P-C4'-P energy: -29.191 tors. eta vs tors. theta energy: -14.925 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: 9, replica: 9 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -334.947252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.947252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.947252 (E_RNA) where: Base-Base interactions energy: -163.972 where: short stacking energy: -87.367 Base-Backbone interact. energy: -1.189 local terms energy: -169.786413 where: bonds (distance) C4'-P energy: -37.389 bonds (distance) P-C4' energy: -52.062 flat angles C4'-P-C4' energy: -41.975 flat angles P-C4'-P energy: -31.144 tors. eta vs tors. theta energy: -7.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -220.228187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.228187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.228187 (E_RNA) where: Base-Base interactions energy: -81.169 where: short stacking energy: -58.405 Base-Backbone interact. energy: -1.133 local terms energy: -137.925562 where: bonds (distance) C4'-P energy: -42.275 bonds (distance) P-C4' energy: -45.153 flat angles C4'-P-C4' energy: -28.167 flat angles P-C4'-P energy: -31.098 tors. eta vs tors. theta energy: 8.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -821.507039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.507039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.507039 (E_RNA) where: Base-Base interactions energy: -543.465 where: short stacking energy: -240.098 Base-Backbone interact. energy: -0.197 local terms energy: -277.844171 where: bonds (distance) C4'-P energy: -51.987 bonds (distance) P-C4' energy: -54.960 flat angles C4'-P-C4' energy: -58.163 flat angles P-C4'-P energy: -35.560 tors. eta vs tors. theta energy: -77.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -816.298876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.298876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.298876 (E_RNA) where: Base-Base interactions energy: -560.827 where: short stacking energy: -235.421 Base-Backbone interact. energy: -1.539 local terms energy: -253.932518 where: bonds (distance) C4'-P energy: -44.202 bonds (distance) P-C4' energy: -46.241 flat angles C4'-P-C4' energy: -57.126 flat angles P-C4'-P energy: -43.217 tors. eta vs tors. theta energy: -63.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -773.787697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.787697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.787697 (E_RNA) where: Base-Base interactions energy: -540.878 where: short stacking energy: -221.024 Base-Backbone interact. energy: 0.140 local terms energy: -233.049854 where: bonds (distance) C4'-P energy: -40.532 bonds (distance) P-C4' energy: -49.122 flat angles C4'-P-C4' energy: -51.196 flat angles P-C4'-P energy: -34.180 tors. eta vs tors. theta energy: -58.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -719.446573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.446573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.446573 (E_RNA) where: Base-Base interactions energy: -479.089 where: short stacking energy: -235.274 Base-Backbone interact. energy: -0.189 local terms energy: -240.168712 where: bonds (distance) C4'-P energy: -44.158 bonds (distance) P-C4' energy: -45.422 flat angles C4'-P-C4' energy: -48.593 flat angles P-C4'-P energy: -36.009 tors. eta vs tors. theta energy: -65.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -669.682803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.682803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.682803 (E_RNA) where: Base-Base interactions energy: -424.493 where: short stacking energy: -194.971 Base-Backbone interact. energy: 0.720 local terms energy: -245.909649 where: bonds (distance) C4'-P energy: -47.686 bonds (distance) P-C4' energy: -56.486 flat angles C4'-P-C4' energy: -49.291 flat angles P-C4'-P energy: -34.673 tors. eta vs tors. theta energy: -57.774 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: 2 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -608.785572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.785572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.785572 (E_RNA) where: Base-Base interactions energy: -408.450 where: short stacking energy: -171.985 Base-Backbone interact. energy: 0.594 local terms energy: -200.929725 where: bonds (distance) C4'-P energy: -38.940 bonds (distance) P-C4' energy: -43.770 flat angles C4'-P-C4' energy: -49.568 flat angles P-C4'-P energy: -32.525 tors. eta vs tors. theta energy: -36.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -506.619815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.619815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.619815 (E_RNA) where: Base-Base interactions energy: -315.969 where: short stacking energy: -146.845 Base-Backbone interact. energy: 0.741 local terms energy: -191.391999 where: bonds (distance) C4'-P energy: -38.583 bonds (distance) P-C4' energy: -45.507 flat angles C4'-P-C4' energy: -49.224 flat angles P-C4'-P energy: -24.749 tors. eta vs tors. theta energy: -33.329 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: 4 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -383.395228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.395228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.395228 (E_RNA) where: Base-Base interactions energy: -218.303 where: short stacking energy: -106.983 Base-Backbone interact. energy: 3.262 local terms energy: -168.354727 where: bonds (distance) C4'-P energy: -43.759 bonds (distance) P-C4' energy: -46.817 flat angles C4'-P-C4' energy: -44.432 flat angles P-C4'-P energy: -20.004 tors. eta vs tors. theta energy: -13.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -309.789503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.789503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.789503 (E_RNA) where: Base-Base interactions energy: -167.170 where: short stacking energy: -89.904 Base-Backbone interact. energy: 0.283 local terms energy: -142.903451 where: bonds (distance) C4'-P energy: -40.939 bonds (distance) P-C4' energy: -47.588 flat angles C4'-P-C4' energy: -30.757 flat angles P-C4'-P energy: -18.281 tors. eta vs tors. theta energy: -5.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -216.935609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.935609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.935609 (E_RNA) where: Base-Base interactions energy: -73.526 where: short stacking energy: -59.361 Base-Backbone interact. energy: 0.302 local terms energy: -143.711757 where: bonds (distance) C4'-P energy: -42.395 bonds (distance) P-C4' energy: -40.778 flat angles C4'-P-C4' energy: -44.945 flat angles P-C4'-P energy: -29.518 tors. eta vs tors. theta energy: 13.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -843.792095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.792095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.792095 (E_RNA) where: Base-Base interactions energy: -559.282 where: short stacking energy: -256.059 Base-Backbone interact. energy: -0.939 local terms energy: -283.571954 where: bonds (distance) C4'-P energy: -55.368 bonds (distance) P-C4' energy: -54.468 flat angles C4'-P-C4' energy: -58.777 flat angles P-C4'-P energy: -37.829 tors. eta vs tors. theta energy: -77.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -800.686455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.686455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.686455 (E_RNA) where: Base-Base interactions energy: -545.597 where: short stacking energy: -229.789 Base-Backbone interact. energy: -2.377 local terms energy: -252.711627 where: bonds (distance) C4'-P energy: -54.384 bonds (distance) P-C4' energy: -47.016 flat angles C4'-P-C4' energy: -50.659 flat angles P-C4'-P energy: -29.613 tors. eta vs tors. theta energy: -71.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -779.007080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.007080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.007080 (E_RNA) where: Base-Base interactions energy: -530.365 where: short stacking energy: -216.322 Base-Backbone interact. energy: -2.202 local terms energy: -246.439910 where: bonds (distance) C4'-P energy: -45.693 bonds (distance) P-C4' energy: -50.111 flat angles C4'-P-C4' energy: -56.563 flat angles P-C4'-P energy: -36.479 tors. eta vs tors. theta energy: -57.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -723.450881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.450881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.450881 (E_RNA) where: Base-Base interactions energy: -470.490 where: short stacking energy: -222.827 Base-Backbone interact. energy: -1.174 local terms energy: -251.786374 where: bonds (distance) C4'-P energy: -44.211 bonds (distance) P-C4' energy: -46.413 flat angles C4'-P-C4' energy: -54.344 flat angles P-C4'-P energy: -41.945 tors. eta vs tors. theta energy: -64.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -628.245930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.245930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.245930 (E_RNA) where: Base-Base interactions energy: -418.970 where: short stacking energy: -178.546 Base-Backbone interact. energy: 0.708 local terms energy: -209.983962 where: bonds (distance) C4'-P energy: -42.959 bonds (distance) P-C4' energy: -46.319 flat angles C4'-P-C4' energy: -43.047 flat angles P-C4'-P energy: -33.381 tors. eta vs tors. theta energy: -44.277 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: 1 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -627.978718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.978718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.978718 (E_RNA) where: Base-Base interactions energy: -412.180 where: short stacking energy: -177.793 Base-Backbone interact. energy: -1.087 local terms energy: -214.711204 where: bonds (distance) C4'-P energy: -48.470 bonds (distance) P-C4' energy: -42.248 flat angles C4'-P-C4' energy: -42.894 flat angles P-C4'-P energy: -33.691 tors. eta vs tors. theta energy: -47.408 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: 7, replica: 3 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -575.426880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.426880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.426880 (E_RNA) where: Base-Base interactions energy: -370.989 where: short stacking energy: -166.030 Base-Backbone interact. energy: 1.400 local terms energy: -205.837619 where: bonds (distance) C4'-P energy: -46.559 bonds (distance) P-C4' energy: -47.514 flat angles C4'-P-C4' energy: -44.267 flat angles P-C4'-P energy: -26.129 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: 8, replica: 4 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -405.162584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.162584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.162584 (E_RNA) where: Base-Base interactions energy: -210.869 where: short stacking energy: -107.645 Base-Backbone interact. energy: 0.237 local terms energy: -194.530663 where: bonds (distance) C4'-P energy: -53.610 bonds (distance) P-C4' energy: -48.887 flat angles C4'-P-C4' energy: -41.109 flat angles P-C4'-P energy: -23.509 tors. eta vs tors. theta energy: -27.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -236.879476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.879476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.879476 (E_RNA) where: Base-Base interactions energy: -65.068 where: short stacking energy: -51.812 Base-Backbone interact. energy: -2.005 local terms energy: -169.806253 where: bonds (distance) C4'-P energy: -47.535 bonds (distance) P-C4' energy: -55.119 flat angles C4'-P-C4' energy: -40.495 flat angles P-C4'-P energy: -27.525 tors. eta vs tors. theta energy: 0.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -281.294356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.294356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.294356 (E_RNA) where: Base-Base interactions energy: -141.625 where: short stacking energy: -84.896 Base-Backbone interact. energy: -0.151 local terms energy: -139.518138 where: bonds (distance) C4'-P energy: -40.546 bonds (distance) P-C4' energy: -54.331 flat angles C4'-P-C4' energy: -32.664 flat angles P-C4'-P energy: -14.871 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: 1, replica: 8 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -846.189981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.189981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.189981 (E_RNA) where: Base-Base interactions energy: -574.366 where: short stacking energy: -258.786 Base-Backbone interact. energy: -1.174 local terms energy: -270.650023 where: bonds (distance) C4'-P energy: -42.841 bonds (distance) P-C4' energy: -51.537 flat angles C4'-P-C4' energy: -61.385 flat angles P-C4'-P energy: -39.554 tors. eta vs tors. theta energy: -75.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -774.082999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.082999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.082999 (E_RNA) where: Base-Base interactions energy: -522.688 where: short stacking energy: -230.595 Base-Backbone interact. energy: -0.620 local terms energy: -250.775101 where: bonds (distance) C4'-P energy: -44.733 bonds (distance) P-C4' energy: -46.618 flat angles C4'-P-C4' energy: -54.530 flat angles P-C4'-P energy: -34.147 tors. eta vs tors. theta energy: -70.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -752.152404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.152404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.152404 (E_RNA) where: Base-Base interactions energy: -499.267 where: short stacking energy: -218.753 Base-Backbone interact. energy: -1.689 local terms energy: -251.196183 where: bonds (distance) C4'-P energy: -50.031 bonds (distance) P-C4' energy: -46.201 flat angles C4'-P-C4' energy: -53.560 flat angles P-C4'-P energy: -39.038 tors. eta vs tors. theta energy: -62.367 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: 73 Temperature: 1.050000 Total energy: -720.941160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.941160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.941160 (E_RNA) where: Base-Base interactions energy: -472.779 where: short stacking energy: -210.164 Base-Backbone interact. energy: -0.571 local terms energy: -247.591891 where: bonds (distance) C4'-P energy: -54.848 bonds (distance) P-C4' energy: -50.595 flat angles C4'-P-C4' energy: -51.252 flat angles P-C4'-P energy: -33.105 tors. eta vs tors. theta energy: -57.792 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: 73 Temperature: 1.100000 Total energy: -667.898294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.898294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.898294 (E_RNA) where: Base-Base interactions energy: -442.746 where: short stacking energy: -196.060 Base-Backbone interact. energy: -0.654 local terms energy: -224.498502 where: bonds (distance) C4'-P energy: -43.904 bonds (distance) P-C4' energy: -49.363 flat angles C4'-P-C4' energy: -46.320 flat angles P-C4'-P energy: -30.635 tors. eta vs tors. theta energy: -54.276 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: 6, replica: 1 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -639.334830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.334830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.334830 (E_RNA) where: Base-Base interactions energy: -415.938 where: short stacking energy: -196.446 Base-Backbone interact. energy: -0.094 local terms energy: -223.303391 where: bonds (distance) C4'-P energy: -40.038 bonds (distance) P-C4' energy: -44.967 flat angles C4'-P-C4' energy: -51.838 flat angles P-C4'-P energy: -33.866 tors. eta vs tors. theta energy: -52.594 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: 3 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -589.311556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.311556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.311556 (E_RNA) where: Base-Base interactions energy: -372.874 where: short stacking energy: -154.415 Base-Backbone interact. energy: -0.490 local terms energy: -215.947547 where: bonds (distance) C4'-P energy: -40.511 bonds (distance) P-C4' energy: -53.082 flat angles C4'-P-C4' energy: -51.236 flat angles P-C4'-P energy: -32.551 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: 8, replica: 4 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -412.554327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.554327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.554327 (E_RNA) where: Base-Base interactions energy: -221.681 where: short stacking energy: -129.887 Base-Backbone interact. energy: -0.406 local terms energy: -190.466415 where: bonds (distance) C4'-P energy: -44.128 bonds (distance) P-C4' energy: -49.181 flat angles C4'-P-C4' energy: -46.268 flat angles P-C4'-P energy: -28.287 tors. eta vs tors. theta energy: -22.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -250.724306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.724306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.724306 (E_RNA) where: Base-Base interactions energy: -105.239 where: short stacking energy: -96.886 Base-Backbone interact. energy: -0.929 local terms energy: -144.555608 where: bonds (distance) C4'-P energy: -33.967 bonds (distance) P-C4' energy: -40.597 flat angles C4'-P-C4' energy: -42.145 flat angles P-C4'-P energy: -21.315 tors. eta vs tors. theta energy: -6.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -221.835246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.835246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.835246 (E_RNA) where: Base-Base interactions energy: -83.664 where: short stacking energy: -69.062 Base-Backbone interact. energy: 5.054 local terms energy: -143.224791 where: bonds (distance) C4'-P energy: -43.635 bonds (distance) P-C4' energy: -46.923 flat angles C4'-P-C4' energy: -35.109 flat angles P-C4'-P energy: -27.802 tors. eta vs tors. theta energy: 10.243 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: 6 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -845.557006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.557006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.557006 (E_RNA) where: Base-Base interactions energy: -580.733 where: short stacking energy: -254.640 Base-Backbone interact. energy: -1.319 local terms energy: -263.505643 where: bonds (distance) C4'-P energy: -48.873 bonds (distance) P-C4' energy: -55.083 flat angles C4'-P-C4' energy: -53.751 flat angles P-C4'-P energy: -37.728 tors. eta vs tors. theta energy: -68.071 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: 8 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -822.199138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.199138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.199138 (E_RNA) where: Base-Base interactions energy: -569.996 where: short stacking energy: -248.787 Base-Backbone interact. energy: -0.795 local terms energy: -251.408688 where: bonds (distance) C4'-P energy: -50.455 bonds (distance) P-C4' energy: -42.787 flat angles C4'-P-C4' energy: -51.471 flat angles P-C4'-P energy: -40.116 tors. eta vs tors. theta energy: -66.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -761.878290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.878290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.878290 (E_RNA) where: Base-Base interactions energy: -514.523 where: short stacking energy: -208.957 Base-Backbone interact. energy: -2.129 local terms energy: -245.226895 where: bonds (distance) C4'-P energy: -42.390 bonds (distance) P-C4' energy: -51.008 flat angles C4'-P-C4' energy: -56.010 flat angles P-C4'-P energy: -40.693 tors. eta vs tors. theta energy: -55.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -685.907085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.907085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.907085 (E_RNA) where: Base-Base interactions energy: -436.509 where: short stacking energy: -213.599 Base-Backbone interact. energy: -1.837 local terms energy: -247.561141 where: bonds (distance) C4'-P energy: -43.056 bonds (distance) P-C4' energy: -54.052 flat angles C4'-P-C4' energy: -58.423 flat angles P-C4'-P energy: -36.435 tors. eta vs tors. theta energy: -55.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -649.582815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.582815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.582815 (E_RNA) where: Base-Base interactions energy: -418.582 where: short stacking energy: -187.991 Base-Backbone interact. energy: 0.428 local terms energy: -231.429138 where: bonds (distance) C4'-P energy: -45.938 bonds (distance) P-C4' energy: -49.517 flat angles C4'-P-C4' energy: -55.000 flat angles P-C4'-P energy: -37.431 tors. eta vs tors. theta energy: -43.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -637.146275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.146275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.146275 (E_RNA) where: Base-Base interactions energy: -421.625 where: short stacking energy: -183.643 Base-Backbone interact. energy: -1.352 local terms energy: -214.168608 where: bonds (distance) C4'-P energy: -43.787 bonds (distance) P-C4' energy: -46.155 flat angles C4'-P-C4' energy: -50.600 flat angles P-C4'-P energy: -33.595 tors. eta vs tors. theta energy: -40.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -615.151577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.151577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.151577 (E_RNA) where: Base-Base interactions energy: -390.015 where: short stacking energy: -166.441 Base-Backbone interact. energy: -0.911 local terms energy: -224.225449 where: bonds (distance) C4'-P energy: -46.388 bonds (distance) P-C4' energy: -49.567 flat angles C4'-P-C4' energy: -54.593 flat angles P-C4'-P energy: -33.788 tors. eta vs tors. theta energy: -39.889 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: 4 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -387.451096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.451096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.451096 (E_RNA) where: Base-Base interactions energy: -213.791 where: short stacking energy: -118.977 Base-Backbone interact. energy: 4.408 local terms energy: -178.068522 where: bonds (distance) C4'-P energy: -38.378 bonds (distance) P-C4' energy: -44.670 flat angles C4'-P-C4' energy: -42.658 flat angles P-C4'-P energy: -32.728 tors. eta vs tors. theta energy: -19.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -279.907714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.907714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.907714 (E_RNA) where: Base-Base interactions energy: -135.484 where: short stacking energy: -87.582 Base-Backbone interact. energy: 0.526 local terms energy: -144.949214 where: bonds (distance) C4'-P energy: -37.495 bonds (distance) P-C4' energy: -51.522 flat angles C4'-P-C4' energy: -39.308 flat angles P-C4'-P energy: -17.517 tors. eta vs tors. theta energy: 0.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -249.669867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.669867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.669867 (E_RNA) where: Base-Base interactions energy: -79.467 where: short stacking energy: -48.638 Base-Backbone interact. energy: -0.345 local terms energy: -169.858377 where: bonds (distance) C4'-P energy: -47.556 bonds (distance) P-C4' energy: -47.157 flat angles C4'-P-C4' energy: -39.325 flat angles P-C4'-P energy: -30.803 tors. eta vs tors. theta energy: -5.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -850.975586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.975586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.975586 (E_RNA) where: Base-Base interactions energy: -571.639 where: short stacking energy: -253.220 Base-Backbone interact. energy: 0.706 local terms energy: -280.043132 where: bonds (distance) C4'-P energy: -54.957 bonds (distance) P-C4' energy: -57.628 flat angles C4'-P-C4' energy: -54.049 flat angles P-C4'-P energy: -40.269 tors. eta vs tors. theta energy: -73.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -810.909645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.909645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.909645 (E_RNA) where: Base-Base interactions energy: -557.280 where: short stacking energy: -246.877 Base-Backbone interact. energy: -0.645 local terms energy: -252.984573 where: bonds (distance) C4'-P energy: -43.810 bonds (distance) P-C4' energy: -45.901 flat angles C4'-P-C4' energy: -59.035 flat angles P-C4'-P energy: -39.087 tors. eta vs tors. theta energy: -65.150 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: 7 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -763.231203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.231203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.231203 (E_RNA) where: Base-Base interactions energy: -513.776 where: short stacking energy: -221.828 Base-Backbone interact. energy: -0.227 local terms energy: -249.228359 where: bonds (distance) C4'-P energy: -47.546 bonds (distance) P-C4' energy: -52.448 flat angles C4'-P-C4' energy: -48.632 flat angles P-C4'-P energy: -41.111 tors. eta vs tors. theta energy: -59.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -724.393873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.393873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.393873 (E_RNA) where: Base-Base interactions energy: -496.935 where: short stacking energy: -223.011 Base-Backbone interact. energy: -0.295 local terms energy: -227.164681 where: bonds (distance) C4'-P energy: -37.683 bonds (distance) P-C4' energy: -41.711 flat angles C4'-P-C4' energy: -52.904 flat angles P-C4'-P energy: -34.221 tors. eta vs tors. theta energy: -60.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -654.569736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.569736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.569736 (E_RNA) where: Base-Base interactions energy: -433.376 where: short stacking energy: -202.208 Base-Backbone interact. energy: -1.398 local terms energy: -219.796007 where: bonds (distance) C4'-P energy: -36.314 bonds (distance) P-C4' energy: -51.719 flat angles C4'-P-C4' energy: -46.617 flat angles P-C4'-P energy: -35.409 tors. eta vs tors. theta energy: -49.737 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: 75 Temperature: 1.150000 Total energy: -621.663944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.663944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.663944 (E_RNA) where: Base-Base interactions energy: -391.122 where: short stacking energy: -177.636 Base-Backbone interact. energy: -1.339 local terms energy: -229.202965 where: bonds (distance) C4'-P energy: -46.903 bonds (distance) P-C4' energy: -46.977 flat angles C4'-P-C4' energy: -50.100 flat angles P-C4'-P energy: -37.727 tors. eta vs tors. theta energy: -47.496 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: 2 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -620.900113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.900113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.900113 (E_RNA) where: Base-Base interactions energy: -411.183 where: short stacking energy: -176.454 Base-Backbone interact. energy: -0.808 local terms energy: -208.909061 where: bonds (distance) C4'-P energy: -39.961 bonds (distance) P-C4' energy: -42.134 flat angles C4'-P-C4' energy: -42.231 flat angles P-C4'-P energy: -36.812 tors. eta vs tors. theta energy: -47.770 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: 4 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -411.748780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.748780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.748780 (E_RNA) where: Base-Base interactions energy: -225.917 where: short stacking energy: -101.059 Base-Backbone interact. energy: 0.152 local terms energy: -185.984175 where: bonds (distance) C4'-P energy: -50.244 bonds (distance) P-C4' energy: -51.525 flat angles C4'-P-C4' energy: -52.393 flat angles P-C4'-P energy: -21.239 tors. eta vs tors. theta energy: -10.584 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: 75 Temperature: 1.300000 Total energy: -284.603121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.603121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.603121 (E_RNA) where: Base-Base interactions energy: -126.133 where: short stacking energy: -80.155 Base-Backbone interact. energy: 1.648 local terms energy: -160.118021 where: bonds (distance) C4'-P energy: -39.700 bonds (distance) P-C4' energy: -44.851 flat angles C4'-P-C4' energy: -44.290 flat angles P-C4'-P energy: -24.136 tors. eta vs tors. theta energy: -7.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -247.354230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.354230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.354230 (E_RNA) where: Base-Base interactions energy: -78.725 where: short stacking energy: -61.543 Base-Backbone interact. energy: -0.807 local terms energy: -167.821824 where: bonds (distance) C4'-P energy: -53.539 bonds (distance) P-C4' energy: -52.227 flat angles C4'-P-C4' energy: -42.968 flat angles P-C4'-P energy: -23.712 tors. eta vs tors. theta energy: 4.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -851.681376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.681376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.681376 (E_RNA) where: Base-Base interactions energy: -572.379 where: short stacking energy: -258.043 Base-Backbone interact. energy: -1.247 local terms energy: -278.055844 where: bonds (distance) C4'-P energy: -51.722 bonds (distance) P-C4' energy: -55.853 flat angles C4'-P-C4' energy: -58.264 flat angles P-C4'-P energy: -41.445 tors. eta vs tors. theta energy: -70.773 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: 6 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -818.629837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.629837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.629837 (E_RNA) where: Base-Base interactions energy: -556.336 where: short stacking energy: -237.177 Base-Backbone interact. energy: -1.571 local terms energy: -260.723206 where: bonds (distance) C4'-P energy: -37.274 bonds (distance) P-C4' energy: -49.160 flat angles C4'-P-C4' energy: -58.691 flat angles P-C4'-P energy: -37.296 tors. eta vs tors. theta energy: -78.302 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: 7 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -750.534973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.534973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.534973 (E_RNA) where: Base-Base interactions energy: -514.324 where: short stacking energy: -213.127 Base-Backbone interact. energy: -1.148 local terms energy: -235.063592 where: bonds (distance) C4'-P energy: -49.507 bonds (distance) P-C4' energy: -48.320 flat angles C4'-P-C4' energy: -54.916 flat angles P-C4'-P energy: -31.890 tors. eta vs tors. theta energy: -50.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -740.499270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.499270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.499270 (E_RNA) where: Base-Base interactions energy: -470.749 where: short stacking energy: -222.903 Base-Backbone interact. energy: -0.422 local terms energy: -269.328134 where: bonds (distance) C4'-P energy: -54.548 bonds (distance) P-C4' energy: -50.926 flat angles C4'-P-C4' energy: -53.102 flat angles P-C4'-P energy: -40.613 tors. eta vs tors. theta energy: -70.138 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: 3 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -568.474463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.474463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.474463 (E_RNA) where: Base-Base interactions energy: -347.832 where: short stacking energy: -155.289 Base-Backbone interact. energy: -2.453 local terms energy: -218.189117 where: bonds (distance) C4'-P energy: -52.344 bonds (distance) P-C4' energy: -43.380 flat angles C4'-P-C4' energy: -51.439 flat angles P-C4'-P energy: -26.526 tors. eta vs tors. theta energy: -44.501 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: 1 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -592.591692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.591692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.591692 (E_RNA) where: Base-Base interactions energy: -386.195 where: short stacking energy: -172.480 Base-Backbone interact. energy: -0.634 local terms energy: -205.762221 where: bonds (distance) C4'-P energy: -34.238 bonds (distance) P-C4' energy: -45.363 flat angles C4'-P-C4' energy: -50.898 flat angles P-C4'-P energy: -30.107 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: 7, replica: 2 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -604.498665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.498665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.498665 (E_RNA) where: Base-Base interactions energy: -420.640 where: short stacking energy: -198.678 Base-Backbone interact. energy: -0.120 local terms energy: -183.738662 where: bonds (distance) C4'-P energy: -31.149 bonds (distance) P-C4' energy: -43.018 flat angles C4'-P-C4' energy: -45.842 flat angles P-C4'-P energy: -19.309 tors. eta vs tors. theta energy: -44.420 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: 4 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -423.092416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.092416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.092416 (E_RNA) where: Base-Base interactions energy: -257.048 where: short stacking energy: -148.084 Base-Backbone interact. energy: 0.985 local terms energy: -167.029194 where: bonds (distance) C4'-P energy: -35.875 bonds (distance) P-C4' energy: -54.374 flat angles C4'-P-C4' energy: -29.221 flat angles P-C4'-P energy: -23.749 tors. eta vs tors. theta energy: -23.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -249.605306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.605306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.605306 (E_RNA) where: Base-Base interactions energy: -105.740 where: short stacking energy: -102.378 Base-Backbone interact. energy: 1.467 local terms energy: -145.332619 where: bonds (distance) C4'-P energy: -40.024 bonds (distance) P-C4' energy: -36.356 flat angles C4'-P-C4' energy: -38.615 flat angles P-C4'-P energy: -19.069 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: 9 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -231.420331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.420331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.420331 (E_RNA) where: Base-Base interactions energy: -80.461 where: short stacking energy: -70.938 Base-Backbone interact. energy: -0.072 local terms energy: -150.887738 where: bonds (distance) C4'-P energy: -42.669 bonds (distance) P-C4' energy: -44.927 flat angles C4'-P-C4' energy: -41.726 flat angles P-C4'-P energy: -18.973 tors. eta vs tors. theta energy: -2.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -832.443348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.443348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.443348 (E_RNA) where: Base-Base interactions energy: -557.635 where: short stacking energy: -244.178 Base-Backbone interact. energy: -1.889 local terms energy: -272.919753 where: bonds (distance) C4'-P energy: -56.909 bonds (distance) P-C4' energy: -51.033 flat angles C4'-P-C4' energy: -53.991 flat angles P-C4'-P energy: -38.276 tors. eta vs tors. theta energy: -72.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -813.208093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.208093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.208093 (E_RNA) where: Base-Base interactions energy: -542.636 where: short stacking energy: -241.670 Base-Backbone interact. energy: -1.303 local terms energy: -269.269543 where: bonds (distance) C4'-P energy: -47.477 bonds (distance) P-C4' energy: -54.240 flat angles C4'-P-C4' energy: -55.593 flat angles P-C4'-P energy: -37.921 tors. eta vs tors. theta energy: -74.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -749.584465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.584465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.584465 (E_RNA) where: Base-Base interactions energy: -506.836 where: short stacking energy: -200.198 Base-Backbone interact. energy: -0.947 local terms energy: -241.801778 where: bonds (distance) C4'-P energy: -53.380 bonds (distance) P-C4' energy: -44.638 flat angles C4'-P-C4' energy: -54.429 flat angles P-C4'-P energy: -34.888 tors. eta vs tors. theta energy: -54.467 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: 4, replica: 5 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -735.962042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.962042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.962042 (E_RNA) where: Base-Base interactions energy: -485.286 where: short stacking energy: -225.774 Base-Backbone interact. energy: -0.725 local terms energy: -249.951617 where: bonds (distance) C4'-P energy: -49.456 bonds (distance) P-C4' energy: -44.223 flat angles C4'-P-C4' energy: -49.559 flat angles P-C4'-P energy: -37.634 tors. eta vs tors. theta energy: -69.080 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: 3 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -606.100564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.100564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.100564 (E_RNA) where: Base-Base interactions energy: -376.747 where: short stacking energy: -181.395 Base-Backbone interact. energy: 0.951 local terms energy: -230.304294 where: bonds (distance) C4'-P energy: -39.017 bonds (distance) P-C4' energy: -51.744 flat angles C4'-P-C4' energy: -60.831 flat angles P-C4'-P energy: -29.985 tors. eta vs tors. theta energy: -48.728 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: 1 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -596.127681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.127681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.127681 (E_RNA) where: Base-Base interactions energy: -369.246 where: short stacking energy: -174.975 Base-Backbone interact. energy: 1.438 local terms energy: -228.319423 where: bonds (distance) C4'-P energy: -47.841 bonds (distance) P-C4' energy: -49.246 flat angles C4'-P-C4' energy: -53.356 flat angles P-C4'-P energy: -44.612 tors. eta vs tors. theta energy: -33.264 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: 2 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -534.971440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.971440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.971440 (E_RNA) where: Base-Base interactions energy: -330.481 where: short stacking energy: -141.517 Base-Backbone interact. energy: 0.164 local terms energy: -204.654472 where: bonds (distance) C4'-P energy: -45.994 bonds (distance) P-C4' energy: -54.920 flat angles C4'-P-C4' energy: -49.363 flat angles P-C4'-P energy: -20.137 tors. eta vs tors. theta energy: -34.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -459.095181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.095181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.095181 (E_RNA) where: Base-Base interactions energy: -276.460 where: short stacking energy: -137.278 Base-Backbone interact. energy: -1.653 local terms energy: -180.981919 where: bonds (distance) C4'-P energy: -42.070 bonds (distance) P-C4' energy: -49.730 flat angles C4'-P-C4' energy: -29.668 flat angles P-C4'-P energy: -32.772 tors. eta vs tors. theta energy: -26.743 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: 10 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -241.994546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.994546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.994546 (E_RNA) where: Base-Base interactions energy: -73.577 where: short stacking energy: -68.856 Base-Backbone interact. energy: -0.916 local terms energy: -167.501823 where: bonds (distance) C4'-P energy: -50.641 bonds (distance) P-C4' energy: -51.811 flat angles C4'-P-C4' energy: -34.061 flat angles P-C4'-P energy: -26.671 tors. eta vs tors. theta energy: -4.318 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: 77 Temperature: 1.350000 Total energy: -247.007731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.007731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.007731 (E_RNA) where: Base-Base interactions energy: -107.995 where: short stacking energy: -79.858 Base-Backbone interact. energy: 0.135 local terms energy: -139.147875 where: bonds (distance) C4'-P energy: -35.708 bonds (distance) P-C4' energy: -40.954 flat angles C4'-P-C4' energy: -40.384 flat angles P-C4'-P energy: -27.452 tors. eta vs tors. theta energy: 5.349 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: 8 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -833.603501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.603501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.603501 (E_RNA) where: Base-Base interactions energy: -575.668 where: short stacking energy: -255.358 Base-Backbone interact. energy: -2.244 local terms energy: -255.691096 where: bonds (distance) C4'-P energy: -51.328 bonds (distance) P-C4' energy: -46.751 flat angles C4'-P-C4' energy: -53.423 flat angles P-C4'-P energy: -38.973 tors. eta vs tors. theta energy: -65.216 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: 6 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -797.560201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.560201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.560201 (E_RNA) where: Base-Base interactions energy: -539.674 where: short stacking energy: -224.544 Base-Backbone interact. energy: -0.335 local terms energy: -257.551306 where: bonds (distance) C4'-P energy: -52.398 bonds (distance) P-C4' energy: -50.577 flat angles C4'-P-C4' energy: -54.774 flat angles P-C4'-P energy: -31.365 tors. eta vs tors. theta energy: -68.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -778.055539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.055539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.055539 (E_RNA) where: Base-Base interactions energy: -512.046 where: short stacking energy: -234.084 Base-Backbone interact. energy: -1.664 local terms energy: -264.346117 where: bonds (distance) C4'-P energy: -49.645 bonds (distance) P-C4' energy: -49.606 flat angles C4'-P-C4' energy: -50.777 flat angles P-C4'-P energy: -44.704 tors. eta vs tors. theta energy: -69.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -730.846263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.846263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.846263 (E_RNA) where: Base-Base interactions energy: -482.918 where: short stacking energy: -212.418 Base-Backbone interact. energy: -1.324 local terms energy: -246.604952 where: bonds (distance) C4'-P energy: -47.179 bonds (distance) P-C4' energy: -51.395 flat angles C4'-P-C4' energy: -58.485 flat angles P-C4'-P energy: -33.209 tors. eta vs tors. theta energy: -56.338 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: 5, replica: 3 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -636.402578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.402578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.402578 (E_RNA) where: Base-Base interactions energy: -390.008 where: short stacking energy: -178.435 Base-Backbone interact. energy: 0.323 local terms energy: -246.716899 where: bonds (distance) C4'-P energy: -45.071 bonds (distance) P-C4' energy: -54.718 flat angles C4'-P-C4' energy: -50.855 flat angles P-C4'-P energy: -38.580 tors. eta vs tors. theta energy: -57.493 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: 1 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -594.442769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.442769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.442769 (E_RNA) where: Base-Base interactions energy: -380.775 where: short stacking energy: -183.537 Base-Backbone interact. energy: -0.411 local terms energy: -213.256958 where: bonds (distance) C4'-P energy: -44.654 bonds (distance) P-C4' energy: -52.561 flat angles C4'-P-C4' energy: -46.243 flat angles P-C4'-P energy: -25.574 tors. eta vs tors. theta energy: -44.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -438.417921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.417921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.417921 (E_RNA) where: Base-Base interactions energy: -249.681 where: short stacking energy: -129.482 Base-Backbone interact. energy: 3.172 local terms energy: -191.909068 where: bonds (distance) C4'-P energy: -45.953 bonds (distance) P-C4' energy: -46.987 flat angles C4'-P-C4' energy: -45.883 flat angles P-C4'-P energy: -31.152 tors. eta vs tors. theta energy: -21.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -476.338764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.338764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.338764 (E_RNA) where: Base-Base interactions energy: -299.812 where: short stacking energy: -151.062 Base-Backbone interact. energy: -3.010 local terms energy: -173.516699 where: bonds (distance) C4'-P energy: -31.882 bonds (distance) P-C4' energy: -45.381 flat angles C4'-P-C4' energy: -48.260 flat angles P-C4'-P energy: -26.925 tors. eta vs tors. theta energy: -21.069 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: 78 Temperature: 1.300000 Total energy: -260.736773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.736773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.736773 (E_RNA) where: Base-Base interactions energy: -104.375 where: short stacking energy: -63.641 Base-Backbone interact. energy: -0.484 local terms energy: -155.877285 where: bonds (distance) C4'-P energy: -48.755 bonds (distance) P-C4' energy: -53.075 flat angles C4'-P-C4' energy: -27.907 flat angles P-C4'-P energy: -27.210 tors. eta vs tors. theta energy: 1.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -222.722321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.722321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.722321 (E_RNA) where: Base-Base interactions energy: -77.841 where: short stacking energy: -54.128 Base-Backbone interact. energy: 0.882 local terms energy: -145.763925 where: bonds (distance) C4'-P energy: -52.325 bonds (distance) P-C4' energy: -47.718 flat angles C4'-P-C4' energy: -29.757 flat angles P-C4'-P energy: -24.240 tors. eta vs tors. theta energy: 8.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -864.033907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.033907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.033907 (E_RNA) where: Base-Base interactions energy: -588.761 where: short stacking energy: -259.448 Base-Backbone interact. energy: -3.015 local terms energy: -272.257543 where: bonds (distance) C4'-P energy: -50.678 bonds (distance) P-C4' energy: -58.263 flat angles C4'-P-C4' energy: -57.197 flat angles P-C4'-P energy: -32.133 tors. eta vs tors. theta energy: -73.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -851.499109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.499109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.499109 (E_RNA) where: Base-Base interactions energy: -562.545 where: short stacking energy: -278.112 Base-Backbone interact. energy: -0.385 local terms energy: -288.569076 where: bonds (distance) C4'-P energy: -54.609 bonds (distance) P-C4' energy: -54.064 flat angles C4'-P-C4' energy: -54.686 flat angles P-C4'-P energy: -43.244 tors. eta vs tors. theta energy: -81.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -776.630261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.630261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.630261 (E_RNA) where: Base-Base interactions energy: -529.698 where: short stacking energy: -239.124 Base-Backbone interact. energy: -0.413 local terms energy: -246.518922 where: bonds (distance) C4'-P energy: -36.788 bonds (distance) P-C4' energy: -54.853 flat angles C4'-P-C4' energy: -51.331 flat angles P-C4'-P energy: -32.264 tors. eta vs tors. theta energy: -71.283 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: 7 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -721.850836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.850836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.850836 (E_RNA) where: Base-Base interactions energy: -489.265 where: short stacking energy: -205.093 Base-Backbone interact. energy: 1.633 local terms energy: -234.218293 where: bonds (distance) C4'-P energy: -45.768 bonds (distance) P-C4' energy: -49.726 flat angles C4'-P-C4' energy: -51.877 flat angles P-C4'-P energy: -30.968 tors. eta vs tors. theta energy: -55.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -584.967733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.967733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.967733 (E_RNA) where: Base-Base interactions energy: -375.699 where: short stacking energy: -179.274 Base-Backbone interact. energy: 0.107 local terms energy: -209.376052 where: bonds (distance) C4'-P energy: -43.900 bonds (distance) P-C4' energy: -41.576 flat angles C4'-P-C4' energy: -51.142 flat angles P-C4'-P energy: -25.227 tors. eta vs tors. theta energy: -47.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -604.234572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.234572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.234572 (E_RNA) where: Base-Base interactions energy: -383.791 where: short stacking energy: -187.805 Base-Backbone interact. energy: 0.066 local terms energy: -220.509453 where: bonds (distance) C4'-P energy: -48.407 bonds (distance) P-C4' energy: -43.672 flat angles C4'-P-C4' energy: -52.491 flat angles P-C4'-P energy: -28.558 tors. eta vs tors. theta energy: -47.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -454.309226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.309226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.309226 (E_RNA) where: Base-Base interactions energy: -266.481 where: short stacking energy: -128.956 Base-Backbone interact. energy: -1.364 local terms energy: -186.464713 where: bonds (distance) C4'-P energy: -39.208 bonds (distance) P-C4' energy: -33.067 flat angles C4'-P-C4' energy: -54.721 flat angles P-C4'-P energy: -25.644 tors. eta vs tors. theta energy: -33.826 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: 2 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -475.992095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.992095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.992095 (E_RNA) where: Base-Base interactions energy: -285.056 where: short stacking energy: -127.605 Base-Backbone interact. energy: -1.731 local terms energy: -189.204886 where: bonds (distance) C4'-P energy: -43.976 bonds (distance) P-C4' energy: -49.689 flat angles C4'-P-C4' energy: -48.978 flat angles P-C4'-P energy: -31.875 tors. eta vs tors. theta energy: -14.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -313.006745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.006745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.006745 (E_RNA) where: Base-Base interactions energy: -153.094 where: short stacking energy: -82.968 Base-Backbone interact. energy: -1.088 local terms energy: -158.824493 where: bonds (distance) C4'-P energy: -44.743 bonds (distance) P-C4' energy: -39.666 flat angles C4'-P-C4' energy: -34.564 flat angles P-C4'-P energy: -31.534 tors. eta vs tors. theta energy: -8.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -215.740703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.740703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.740703 (E_RNA) where: Base-Base interactions energy: -83.166 where: short stacking energy: -70.081 Base-Backbone interact. energy: -1.753 local terms energy: -130.821336 where: bonds (distance) C4'-P energy: -31.631 bonds (distance) P-C4' energy: -44.141 flat angles C4'-P-C4' energy: -37.869 flat angles P-C4'-P energy: -11.459 tors. eta vs tors. theta energy: -5.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -846.158831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.158831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.158831 (E_RNA) where: Base-Base interactions energy: -585.702 where: short stacking energy: -256.399 Base-Backbone interact. energy: -0.424 local terms energy: -260.033199 where: bonds (distance) C4'-P energy: -40.640 bonds (distance) P-C4' energy: -52.560 flat angles C4'-P-C4' energy: -61.653 flat angles P-C4'-P energy: -33.410 tors. eta vs tors. theta energy: -71.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -815.098031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.098031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.098031 (E_RNA) where: Base-Base interactions energy: -536.286 where: short stacking energy: -261.835 Base-Backbone interact. energy: -0.303 local terms energy: -278.508758 where: bonds (distance) C4'-P energy: -51.459 bonds (distance) P-C4' energy: -55.140 flat angles C4'-P-C4' energy: -54.914 flat angles P-C4'-P energy: -38.131 tors. eta vs tors. theta energy: -78.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -792.203972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.203972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.203972 (E_RNA) where: Base-Base interactions energy: -551.772 where: short stacking energy: -232.208 Base-Backbone interact. energy: 0.257 local terms energy: -240.688068 where: bonds (distance) C4'-P energy: -41.632 bonds (distance) P-C4' energy: -54.730 flat angles C4'-P-C4' energy: -48.426 flat angles P-C4'-P energy: -33.385 tors. eta vs tors. theta energy: -62.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -734.914690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.914690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.914690 (E_RNA) where: Base-Base interactions energy: -478.974 where: short stacking energy: -197.848 Base-Backbone interact. energy: -1.627 local terms energy: -254.313350 where: bonds (distance) C4'-P energy: -49.525 bonds (distance) P-C4' energy: -60.809 flat angles C4'-P-C4' energy: -54.570 flat angles P-C4'-P energy: -30.167 tors. eta vs tors. theta energy: -59.242 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: 1 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -655.604410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.604410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.604410 (E_RNA) where: Base-Base interactions energy: -426.789 where: short stacking energy: -193.203 Base-Backbone interact. energy: -0.697 local terms energy: -228.118299 where: bonds (distance) C4'-P energy: -45.151 bonds (distance) P-C4' energy: -42.489 flat angles C4'-P-C4' energy: -53.028 flat angles P-C4'-P energy: -31.175 tors. eta vs tors. theta energy: -56.276 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: 6, replica: 3 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -557.685387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.685387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.685387 (E_RNA) where: Base-Base interactions energy: -356.351 where: short stacking energy: -166.630 Base-Backbone interact. energy: -1.865 local terms energy: -199.470104 where: bonds (distance) C4'-P energy: -44.918 bonds (distance) P-C4' energy: -42.584 flat angles C4'-P-C4' energy: -46.170 flat angles P-C4'-P energy: -28.194 tors. eta vs tors. theta energy: -37.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -512.168173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.168173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.168173 (E_RNA) where: Base-Base interactions energy: -311.311 where: short stacking energy: -151.433 Base-Backbone interact. energy: -1.001 local terms energy: -199.855890 where: bonds (distance) C4'-P energy: -43.043 bonds (distance) P-C4' energy: -48.092 flat angles C4'-P-C4' energy: -46.029 flat angles P-C4'-P energy: -25.355 tors. eta vs tors. theta energy: -37.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -432.224205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.224205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.224205 (E_RNA) where: Base-Base interactions energy: -249.520 where: short stacking energy: -125.677 Base-Backbone interact. energy: -0.963 local terms energy: -181.740616 where: bonds (distance) C4'-P energy: -37.761 bonds (distance) P-C4' energy: -49.133 flat angles C4'-P-C4' energy: -49.213 flat angles P-C4'-P energy: -21.861 tors. eta vs tors. theta energy: -23.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -331.717938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.717938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.717938 (E_RNA) where: Base-Base interactions energy: -168.841 where: short stacking energy: -103.515 Base-Backbone interact. energy: 1.793 local terms energy: -164.669654 where: bonds (distance) C4'-P energy: -51.441 bonds (distance) P-C4' energy: -45.897 flat angles C4'-P-C4' energy: -36.228 flat angles P-C4'-P energy: -18.987 tors. eta vs tors. theta energy: -12.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -210.918483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.918483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.918483 (E_RNA) where: Base-Base interactions energy: -93.597 where: short stacking energy: -57.085 Base-Backbone interact. energy: -0.295 local terms energy: -117.026544 where: bonds (distance) C4'-P energy: -47.578 bonds (distance) P-C4' energy: -36.604 flat angles C4'-P-C4' energy: -32.116 flat angles P-C4'-P energy: -18.134 tors. eta vs tors. theta energy: 17.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -842.036477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.036477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.036477 (E_RNA) where: Base-Base interactions energy: -557.805 where: short stacking energy: -259.167 Base-Backbone interact. energy: -3.448 local terms energy: -280.783614 where: bonds (distance) C4'-P energy: -54.028 bonds (distance) P-C4' energy: -50.654 flat angles C4'-P-C4' energy: -61.541 flat angles P-C4'-P energy: -42.057 tors. eta vs tors. theta energy: -72.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -816.769922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.769922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.769922 (E_RNA) where: Base-Base interactions energy: -553.123 where: short stacking energy: -262.828 Base-Backbone interact. energy: 0.944 local terms energy: -264.590391 where: bonds (distance) C4'-P energy: -51.453 bonds (distance) P-C4' energy: -50.780 flat angles C4'-P-C4' energy: -58.450 flat angles P-C4'-P energy: -26.444 tors. eta vs tors. theta energy: -77.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -787.169076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.169076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.169076 (E_RNA) where: Base-Base interactions energy: -529.979 where: short stacking energy: -217.620 Base-Backbone interact. energy: -0.774 local terms energy: -256.415685 where: bonds (distance) C4'-P energy: -53.244 bonds (distance) P-C4' energy: -45.967 flat angles C4'-P-C4' energy: -57.224 flat angles P-C4'-P energy: -34.620 tors. eta vs tors. theta energy: -65.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -692.504647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.504647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.504647 (E_RNA) where: Base-Base interactions energy: -448.455 where: short stacking energy: -217.341 Base-Backbone interact. energy: -0.867 local terms energy: -243.182683 where: bonds (distance) C4'-P energy: -39.046 bonds (distance) P-C4' energy: -56.650 flat angles C4'-P-C4' energy: -55.958 flat angles P-C4'-P energy: -34.557 tors. eta vs tors. theta energy: -56.972 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: 7 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -714.962721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.962721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.962721 (E_RNA) where: Base-Base interactions energy: -469.375 where: short stacking energy: -202.715 Base-Backbone interact. energy: -1.217 local terms energy: -244.370346 where: bonds (distance) C4'-P energy: -45.944 bonds (distance) P-C4' energy: -59.546 flat angles C4'-P-C4' energy: -54.253 flat angles P-C4'-P energy: -30.738 tors. eta vs tors. theta energy: -53.891 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: 3 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -550.112466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.112466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.112466 (E_RNA) where: Base-Base interactions energy: -327.027 where: short stacking energy: -159.562 Base-Backbone interact. energy: 1.073 local terms energy: -224.158361 where: bonds (distance) C4'-P energy: -47.263 bonds (distance) P-C4' energy: -48.007 flat angles C4'-P-C4' energy: -54.434 flat angles P-C4'-P energy: -30.808 tors. eta vs tors. theta energy: -43.647 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: 2 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -450.201552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.201552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.201552 (E_RNA) where: Base-Base interactions energy: -263.386 where: short stacking energy: -142.399 Base-Backbone interact. energy: -0.754 local terms energy: -186.061528 where: bonds (distance) C4'-P energy: -50.000 bonds (distance) P-C4' energy: -51.209 flat angles C4'-P-C4' energy: -45.892 flat angles P-C4'-P energy: -28.756 tors. eta vs tors. theta energy: -10.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -445.068918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.068918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.068918 (E_RNA) where: Base-Base interactions energy: -268.201 where: short stacking energy: -167.739 Base-Backbone interact. energy: -0.907 local terms energy: -175.961056 where: bonds (distance) C4'-P energy: -40.159 bonds (distance) P-C4' energy: -27.429 flat angles C4'-P-C4' energy: -48.505 flat angles P-C4'-P energy: -22.444 tors. eta vs tors. theta energy: -37.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -292.106565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.106565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.106565 (E_RNA) where: Base-Base interactions energy: -137.262 where: short stacking energy: -76.362 Base-Backbone interact. energy: 1.054 local terms energy: -155.898574 where: bonds (distance) C4'-P energy: -46.612 bonds (distance) P-C4' energy: -47.968 flat angles C4'-P-C4' energy: -39.599 flat angles P-C4'-P energy: -23.371 tors. eta vs tors. theta energy: 1.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -270.065052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.065052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.065052 (E_RNA) where: Base-Base interactions energy: -116.904 where: short stacking energy: -62.335 Base-Backbone interact. energy: -0.556 local terms energy: -152.605061 where: bonds (distance) C4'-P energy: -40.166 bonds (distance) P-C4' energy: -46.624 flat angles C4'-P-C4' energy: -37.017 flat angles P-C4'-P energy: -23.908 tors. eta vs tors. theta energy: -4.890 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: 8 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -851.471822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.471822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.471822 (E_RNA) where: Base-Base interactions energy: -587.144 where: short stacking energy: -263.881 Base-Backbone interact. energy: -2.636 local terms energy: -261.691567 where: bonds (distance) C4'-P energy: -36.024 bonds (distance) P-C4' energy: -44.593 flat angles C4'-P-C4' energy: -61.239 flat angles P-C4'-P energy: -41.578 tors. eta vs tors. theta energy: -78.258 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: 2, replica: 5 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -814.340484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.340484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.340484 (E_RNA) where: Base-Base interactions energy: -554.221 where: short stacking energy: -246.674 Base-Backbone interact. energy: -0.864 local terms energy: -259.255322 where: bonds (distance) C4'-P energy: -47.043 bonds (distance) P-C4' energy: -46.867 flat angles C4'-P-C4' energy: -52.862 flat angles P-C4'-P energy: -31.059 tors. eta vs tors. theta energy: -81.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -792.956299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.956299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.956299 (E_RNA) where: Base-Base interactions energy: -526.879 where: short stacking energy: -218.953 Base-Backbone interact. energy: -0.804 local terms energy: -265.273365 where: bonds (distance) C4'-P energy: -45.426 bonds (distance) P-C4' energy: -44.875 flat angles C4'-P-C4' energy: -59.550 flat angles P-C4'-P energy: -43.580 tors. eta vs tors. theta energy: -71.843 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: 1 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -667.552694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.552694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.552694 (E_RNA) where: Base-Base interactions energy: -423.423 where: short stacking energy: -203.278 Base-Backbone interact. energy: -0.538 local terms energy: -243.591768 where: bonds (distance) C4'-P energy: -49.794 bonds (distance) P-C4' energy: -51.422 flat angles C4'-P-C4' energy: -55.701 flat angles P-C4'-P energy: -37.724 tors. eta vs tors. theta energy: -48.951 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: 5, replica: 7 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -736.687866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.687866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.687866 (E_RNA) where: Base-Base interactions energy: -512.882 where: short stacking energy: -231.690 Base-Backbone interact. energy: -1.422 local terms energy: -222.384172 where: bonds (distance) C4'-P energy: -44.149 bonds (distance) P-C4' energy: -40.176 flat angles C4'-P-C4' energy: -45.983 flat angles P-C4'-P energy: -33.722 tors. eta vs tors. theta energy: -58.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -581.712999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.712999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.712999 (E_RNA) where: Base-Base interactions energy: -375.660 where: short stacking energy: -177.363 Base-Backbone interact. energy: -1.423 local terms energy: -204.629256 where: bonds (distance) C4'-P energy: -47.636 bonds (distance) P-C4' energy: -40.963 flat angles C4'-P-C4' energy: -52.407 flat angles P-C4'-P energy: -27.428 tors. eta vs tors. theta energy: -36.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -467.922882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.922882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.922882 (E_RNA) where: Base-Base interactions energy: -268.986 where: short stacking energy: -137.454 Base-Backbone interact. energy: -0.142 local terms energy: -198.794358 where: bonds (distance) C4'-P energy: -51.243 bonds (distance) P-C4' energy: -51.658 flat angles C4'-P-C4' energy: -42.905 flat angles P-C4'-P energy: -24.963 tors. eta vs tors. theta energy: -28.025 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: 4 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -425.592573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.592573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.592573 (E_RNA) where: Base-Base interactions energy: -240.554 where: short stacking energy: -117.671 Base-Backbone interact. energy: -0.998 local terms energy: -184.041211 where: bonds (distance) C4'-P energy: -49.072 bonds (distance) P-C4' energy: -47.945 flat angles C4'-P-C4' energy: -45.040 flat angles P-C4'-P energy: -19.763 tors. eta vs tors. theta energy: -22.221 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: 82 Temperature: 1.300000 Total energy: -304.460899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.460899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.460899 (E_RNA) where: Base-Base interactions energy: -138.879 where: short stacking energy: -90.567 Base-Backbone interact. energy: -0.167 local terms energy: -165.414945 where: bonds (distance) C4'-P energy: -39.917 bonds (distance) P-C4' energy: -44.785 flat angles C4'-P-C4' energy: -47.094 flat angles P-C4'-P energy: -30.315 tors. eta vs tors. theta energy: -3.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -306.136904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.136904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.136904 (E_RNA) where: Base-Base interactions energy: -162.882 where: short stacking energy: -82.143 Base-Backbone interact. energy: 2.700 local terms energy: -145.954934 where: bonds (distance) C4'-P energy: -41.387 bonds (distance) P-C4' energy: -31.535 flat angles C4'-P-C4' energy: -39.970 flat angles P-C4'-P energy: -26.560 tors. eta vs tors. theta energy: -6.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -862.391322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.391322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.391322 (E_RNA) where: Base-Base interactions energy: -576.846 where: short stacking energy: -260.798 Base-Backbone interact. energy: -0.769 local terms energy: -284.776223 where: bonds (distance) C4'-P energy: -51.419 bonds (distance) P-C4' energy: -58.361 flat angles C4'-P-C4' energy: -58.274 flat angles P-C4'-P energy: -42.565 tors. eta vs tors. theta energy: -74.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -793.319993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.319993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.319993 (E_RNA) where: Base-Base interactions energy: -525.943 where: short stacking energy: -237.564 Base-Backbone interact. energy: 1.888 local terms energy: -269.264926 where: bonds (distance) C4'-P energy: -47.267 bonds (distance) P-C4' energy: -51.913 flat angles C4'-P-C4' energy: -59.877 flat angles P-C4'-P energy: -38.011 tors. eta vs tors. theta energy: -72.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -806.246295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.246295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.246295 (E_RNA) where: Base-Base interactions energy: -539.947 where: short stacking energy: -245.156 Base-Backbone interact. energy: -0.274 local terms energy: -266.025482 where: bonds (distance) C4'-P energy: -50.651 bonds (distance) P-C4' energy: -51.297 flat angles C4'-P-C4' energy: -54.326 flat angles P-C4'-P energy: -35.353 tors. eta vs tors. theta energy: -74.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -737.093464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.093464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.093464 (E_RNA) where: Base-Base interactions energy: -501.758 where: short stacking energy: -206.311 Base-Backbone interact. energy: -1.601 local terms energy: -233.734767 where: bonds (distance) C4'-P energy: -47.805 bonds (distance) P-C4' energy: -53.046 flat angles C4'-P-C4' energy: -40.765 flat angles P-C4'-P energy: -34.678 tors. eta vs tors. theta energy: -57.440 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: 5, replica: 1 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -637.878452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.878452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.878452 (E_RNA) where: Base-Base interactions energy: -401.547 where: short stacking energy: -193.280 Base-Backbone interact. energy: -0.936 local terms energy: -235.394791 where: bonds (distance) C4'-P energy: -40.700 bonds (distance) P-C4' energy: -53.436 flat angles C4'-P-C4' energy: -51.616 flat angles P-C4'-P energy: -26.987 tors. eta vs tors. theta energy: -62.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -588.700903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.700903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.700903 (E_RNA) where: Base-Base interactions energy: -378.331 where: short stacking energy: -176.474 Base-Backbone interact. energy: 4.302 local terms energy: -214.671478 where: bonds (distance) C4'-P energy: -44.135 bonds (distance) P-C4' energy: -49.266 flat angles C4'-P-C4' energy: -51.488 flat angles P-C4'-P energy: -26.941 tors. eta vs tors. theta energy: -42.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -479.614381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.614381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.614381 (E_RNA) where: Base-Base interactions energy: -295.151 where: short stacking energy: -154.880 Base-Backbone interact. energy: 0.224 local terms energy: -184.687434 where: bonds (distance) C4'-P energy: -50.451 bonds (distance) P-C4' energy: -36.158 flat angles C4'-P-C4' energy: -44.468 flat angles P-C4'-P energy: -27.391 tors. eta vs tors. theta energy: -26.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -422.615833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.615833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.615833 (E_RNA) where: Base-Base interactions energy: -227.743 where: short stacking energy: -123.258 Base-Backbone interact. energy: -0.493 local terms energy: -194.380027 where: bonds (distance) C4'-P energy: -40.024 bonds (distance) P-C4' energy: -45.129 flat angles C4'-P-C4' energy: -48.908 flat angles P-C4'-P energy: -33.391 tors. eta vs tors. theta energy: -26.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -304.903540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.903540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.903540 (E_RNA) where: Base-Base interactions energy: -133.296 where: short stacking energy: -96.816 Base-Backbone interact. energy: -0.901 local terms energy: -170.706247 where: bonds (distance) C4'-P energy: -38.422 bonds (distance) P-C4' energy: -55.430 flat angles C4'-P-C4' energy: -39.271 flat angles P-C4'-P energy: -23.597 tors. eta vs tors. theta energy: -13.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -261.675186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.675186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.675186 (E_RNA) where: Base-Base interactions energy: -109.728 where: short stacking energy: -60.606 Base-Backbone interact. energy: 1.498 local terms energy: -153.444528 where: bonds (distance) C4'-P energy: -49.660 bonds (distance) P-C4' energy: -45.861 flat angles C4'-P-C4' energy: -37.503 flat angles P-C4'-P energy: -22.026 tors. eta vs tors. theta energy: 1.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -859.702965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.702965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.702965 (E_RNA) where: Base-Base interactions energy: -581.998 where: short stacking energy: -255.659 Base-Backbone interact. energy: -0.858 local terms energy: -276.847340 where: bonds (distance) C4'-P energy: -56.258 bonds (distance) P-C4' energy: -53.212 flat angles C4'-P-C4' energy: -57.283 flat angles P-C4'-P energy: -33.525 tors. eta vs tors. theta energy: -76.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -797.108763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.108763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.108763 (E_RNA) where: Base-Base interactions energy: -531.262 where: short stacking energy: -249.824 Base-Backbone interact. energy: -1.021 local terms energy: -264.824918 where: bonds (distance) C4'-P energy: -53.445 bonds (distance) P-C4' energy: -52.640 flat angles C4'-P-C4' energy: -49.746 flat angles P-C4'-P energy: -38.532 tors. eta vs tors. theta energy: -70.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -791.876271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.876271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.876271 (E_RNA) where: Base-Base interactions energy: -521.139 where: short stacking energy: -233.985 Base-Backbone interact. energy: -1.073 local terms energy: -269.663481 where: bonds (distance) C4'-P energy: -54.082 bonds (distance) P-C4' energy: -52.081 flat angles C4'-P-C4' energy: -56.274 flat angles P-C4'-P energy: -42.962 tors. eta vs tors. theta energy: -64.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -715.253843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.253843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.253843 (E_RNA) where: Base-Base interactions energy: -482.243 where: short stacking energy: -190.104 Base-Backbone interact. energy: -2.924 local terms energy: -230.087373 where: bonds (distance) C4'-P energy: -44.481 bonds (distance) P-C4' energy: -50.801 flat angles C4'-P-C4' energy: -52.504 flat angles P-C4'-P energy: -35.771 tors. eta vs tors. theta energy: -46.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -646.036503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.036503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.036503 (E_RNA) where: Base-Base interactions energy: -414.767 where: short stacking energy: -185.962 Base-Backbone interact. energy: -0.766 local terms energy: -230.502988 where: bonds (distance) C4'-P energy: -54.067 bonds (distance) P-C4' energy: -46.102 flat angles C4'-P-C4' energy: -46.948 flat angles P-C4'-P energy: -34.436 tors. eta vs tors. theta energy: -48.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -588.601411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.601411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.601411 (E_RNA) where: Base-Base interactions energy: -379.201 where: short stacking energy: -157.623 Base-Backbone interact. energy: -1.670 local terms energy: -207.729975 where: bonds (distance) C4'-P energy: -45.158 bonds (distance) P-C4' energy: -42.742 flat angles C4'-P-C4' energy: -48.929 flat angles P-C4'-P energy: -27.589 tors. eta vs tors. theta energy: -43.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -518.350527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.350527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.350527 (E_RNA) where: Base-Base interactions energy: -306.839 where: short stacking energy: -156.318 Base-Backbone interact. energy: -2.033 local terms energy: -209.478026 where: bonds (distance) C4'-P energy: -41.500 bonds (distance) P-C4' energy: -47.138 flat angles C4'-P-C4' energy: -55.700 flat angles P-C4'-P energy: -23.474 tors. eta vs tors. theta energy: -41.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -437.228551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.228551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.228551 (E_RNA) where: Base-Base interactions energy: -234.249 where: short stacking energy: -118.915 Base-Backbone interact. energy: -1.351 local terms energy: -201.629202 where: bonds (distance) C4'-P energy: -47.266 bonds (distance) P-C4' energy: -50.698 flat angles C4'-P-C4' energy: -49.832 flat angles P-C4'-P energy: -14.648 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: 9, replica: 9 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -348.388802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.388802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.388802 (E_RNA) where: Base-Base interactions energy: -189.477 where: short stacking energy: -108.122 Base-Backbone interact. energy: -0.859 local terms energy: -158.052278 where: bonds (distance) C4'-P energy: -47.253 bonds (distance) P-C4' energy: -43.630 flat angles C4'-P-C4' energy: -35.122 flat angles P-C4'-P energy: -27.848 tors. eta vs tors. theta energy: -4.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -254.614301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.614301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.614301 (E_RNA) where: Base-Base interactions energy: -120.473 where: short stacking energy: -82.933 Base-Backbone interact. energy: -1.392 local terms energy: -132.749556 where: bonds (distance) C4'-P energy: -39.034 bonds (distance) P-C4' energy: -39.678 flat angles C4'-P-C4' energy: -20.968 flat angles P-C4'-P energy: -25.297 tors. eta vs tors. theta energy: -7.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -881.364245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.364245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.364245 (E_RNA) where: Base-Base interactions energy: -601.808 where: short stacking energy: -276.794 Base-Backbone interact. energy: -1.973 local terms energy: -277.582902 where: bonds (distance) C4'-P energy: -44.612 bonds (distance) P-C4' energy: -59.863 flat angles C4'-P-C4' energy: -56.426 flat angles P-C4'-P energy: -41.511 tors. eta vs tors. theta energy: -75.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -803.509333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.509333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.509333 (E_RNA) where: Base-Base interactions energy: -545.709 where: short stacking energy: -245.104 Base-Backbone interact. energy: -0.473 local terms energy: -257.326898 where: bonds (distance) C4'-P energy: -37.478 bonds (distance) P-C4' energy: -54.556 flat angles C4'-P-C4' energy: -55.950 flat angles P-C4'-P energy: -35.551 tors. eta vs tors. theta energy: -73.793 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: -803.271136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.271136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.271136 (E_RNA) where: Base-Base interactions energy: -538.438 where: short stacking energy: -234.321 Base-Backbone interact. energy: -1.009 local terms energy: -263.824719 where: bonds (distance) C4'-P energy: -54.823 bonds (distance) P-C4' energy: -43.587 flat angles C4'-P-C4' energy: -56.066 flat angles P-C4'-P energy: -29.357 tors. eta vs tors. theta energy: -79.992 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: 7 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -744.365091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.365091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.365091 (E_RNA) where: Base-Base interactions energy: -499.982 where: short stacking energy: -215.447 Base-Backbone interact. energy: -1.886 local terms energy: -242.497583 where: bonds (distance) C4'-P energy: -48.059 bonds (distance) P-C4' energy: -49.258 flat angles C4'-P-C4' energy: -48.755 flat angles P-C4'-P energy: -36.988 tors. eta vs tors. theta energy: -59.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -639.094564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.094564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.094564 (E_RNA) where: Base-Base interactions energy: -413.814 where: short stacking energy: -189.713 Base-Backbone interact. energy: -0.588 local terms energy: -224.692533 where: bonds (distance) C4'-P energy: -35.654 bonds (distance) P-C4' energy: -46.817 flat angles C4'-P-C4' energy: -54.355 flat angles P-C4'-P energy: -39.777 tors. eta vs tors. theta energy: -48.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -563.648853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.648853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.648853 (E_RNA) where: Base-Base interactions energy: -379.355 where: short stacking energy: -170.103 Base-Backbone interact. energy: -1.235 local terms energy: -183.059520 where: bonds (distance) C4'-P energy: -35.141 bonds (distance) P-C4' energy: -48.026 flat angles C4'-P-C4' energy: -44.454 flat angles P-C4'-P energy: -18.282 tors. eta vs tors. theta energy: -37.157 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: 2 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -493.399278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.399278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.399278 (E_RNA) where: Base-Base interactions energy: -293.353 where: short stacking energy: -146.194 Base-Backbone interact. energy: -0.267 local terms energy: -199.779656 where: bonds (distance) C4'-P energy: -45.236 bonds (distance) P-C4' energy: -52.681 flat angles C4'-P-C4' energy: -37.027 flat angles P-C4'-P energy: -31.996 tors. eta vs tors. theta energy: -32.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -461.299115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.299115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.299115 (E_RNA) where: Base-Base interactions energy: -285.099 where: short stacking energy: -137.538 Base-Backbone interact. energy: -1.279 local terms energy: -174.921408 where: bonds (distance) C4'-P energy: -32.004 bonds (distance) P-C4' energy: -35.764 flat angles C4'-P-C4' energy: -46.872 flat angles P-C4'-P energy: -32.121 tors. eta vs tors. theta energy: -28.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -396.487054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.487054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.487054 (E_RNA) where: Base-Base interactions energy: -227.267 where: short stacking energy: -101.477 Base-Backbone interact. energy: -0.653 local terms energy: -168.566906 where: bonds (distance) C4'-P energy: -48.518 bonds (distance) P-C4' energy: -53.057 flat angles C4'-P-C4' energy: -37.750 flat angles P-C4'-P energy: -21.206 tors. eta vs tors. theta energy: -8.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -219.611921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.611921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.611921 (E_RNA) where: Base-Base interactions energy: -73.939 where: short stacking energy: -71.901 Base-Backbone interact. energy: -0.608 local terms energy: -145.065005 where: bonds (distance) C4'-P energy: -37.620 bonds (distance) P-C4' energy: -39.730 flat angles C4'-P-C4' energy: -38.134 flat angles P-C4'-P energy: -22.218 tors. eta vs tors. theta energy: -7.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -881.275441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.275441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.275441 (E_RNA) where: Base-Base interactions energy: -600.699 where: short stacking energy: -277.144 Base-Backbone interact. energy: -2.444 local terms energy: -278.132204 where: bonds (distance) C4'-P energy: -40.602 bonds (distance) P-C4' energy: -54.030 flat angles C4'-P-C4' energy: -61.532 flat angles P-C4'-P energy: -42.303 tors. eta vs tors. theta energy: -79.666 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: 86 Temperature: 0.950000 Total energy: -829.576781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.576781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.576781 (E_RNA) where: Base-Base interactions energy: -537.627 where: short stacking energy: -261.205 Base-Backbone interact. energy: 1.186 local terms energy: -293.136255 where: bonds (distance) C4'-P energy: -52.947 bonds (distance) P-C4' energy: -60.147 flat angles C4'-P-C4' energy: -65.151 flat angles P-C4'-P energy: -33.171 tors. eta vs tors. theta energy: -81.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -809.538670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.538670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.538670 (E_RNA) where: Base-Base interactions energy: -538.976 where: short stacking energy: -237.274 Base-Backbone interact. energy: -0.057 local terms energy: -270.505480 where: bonds (distance) C4'-P energy: -51.580 bonds (distance) P-C4' energy: -50.267 flat angles C4'-P-C4' energy: -52.845 flat angles P-C4'-P energy: -41.148 tors. eta vs tors. theta energy: -74.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -722.367934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.367934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.367934 (E_RNA) where: Base-Base interactions energy: -486.061 where: short stacking energy: -199.485 Base-Backbone interact. energy: -1.379 local terms energy: -234.928193 where: bonds (distance) C4'-P energy: -38.878 bonds (distance) P-C4' energy: -52.385 flat angles C4'-P-C4' energy: -58.137 flat angles P-C4'-P energy: -29.583 tors. eta vs tors. theta energy: -55.946 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: 3 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -612.865194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.865194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.865194 (E_RNA) where: Base-Base interactions energy: -387.588 where: short stacking energy: -169.148 Base-Backbone interact. energy: -0.607 local terms energy: -224.669895 where: bonds (distance) C4'-P energy: -47.938 bonds (distance) P-C4' energy: -50.884 flat angles C4'-P-C4' energy: -48.980 flat angles P-C4'-P energy: -31.863 tors. eta vs tors. theta energy: -45.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -620.854949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.854949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.854949 (E_RNA) where: Base-Base interactions energy: -406.418 where: short stacking energy: -188.514 Base-Backbone interact. energy: 0.689 local terms energy: -215.126342 where: bonds (distance) C4'-P energy: -47.549 bonds (distance) P-C4' energy: -44.508 flat angles C4'-P-C4' energy: -41.821 flat angles P-C4'-P energy: -31.831 tors. eta vs tors. theta energy: -49.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -444.792304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.792304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.792304 (E_RNA) where: Base-Base interactions energy: -256.292 where: short stacking energy: -137.959 Base-Backbone interact. energy: 1.056 local terms energy: -189.556205 where: bonds (distance) C4'-P energy: -48.292 bonds (distance) P-C4' energy: -41.120 flat angles C4'-P-C4' energy: -44.930 flat angles P-C4'-P energy: -21.883 tors. eta vs tors. theta energy: -33.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -422.169156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.169156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.169156 (E_RNA) where: Base-Base interactions energy: -245.197 where: short stacking energy: -129.175 Base-Backbone interact. energy: -1.450 local terms energy: -175.522549 where: bonds (distance) C4'-P energy: -39.458 bonds (distance) P-C4' energy: -43.646 flat angles C4'-P-C4' energy: -44.468 flat angles P-C4'-P energy: -21.480 tors. eta vs tors. theta energy: -26.471 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: 9 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -343.340737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.340737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.340737 (E_RNA) where: Base-Base interactions energy: -185.771 where: short stacking energy: -108.223 Base-Backbone interact. energy: -0.417 local terms energy: -157.153202 where: bonds (distance) C4'-P energy: -34.330 bonds (distance) P-C4' energy: -41.875 flat angles C4'-P-C4' energy: -42.135 flat angles P-C4'-P energy: -28.168 tors. eta vs tors. theta energy: -10.644 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: 86 Temperature: 1.350000 Total energy: -213.119395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.119395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.119395 (E_RNA) where: Base-Base interactions energy: -68.534 where: short stacking energy: -59.887 Base-Backbone interact. energy: 4.901 local terms energy: -149.485986 where: bonds (distance) C4'-P energy: -37.221 bonds (distance) P-C4' energy: -40.557 flat angles C4'-P-C4' energy: -47.538 flat angles P-C4'-P energy: -20.148 tors. eta vs tors. theta energy: -4.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -852.120792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.120792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.120792 (E_RNA) where: Base-Base interactions energy: -576.102 where: short stacking energy: -265.519 Base-Backbone interact. energy: -0.939 local terms energy: -275.080129 where: bonds (distance) C4'-P energy: -54.397 bonds (distance) P-C4' energy: -47.173 flat angles C4'-P-C4' energy: -62.092 flat angles P-C4'-P energy: -35.000 tors. eta vs tors. theta energy: -76.418 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: 6 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -818.223988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.223988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.223988 (E_RNA) where: Base-Base interactions energy: -554.672 where: short stacking energy: -230.627 Base-Backbone interact. energy: -1.127 local terms energy: -262.424898 where: bonds (distance) C4'-P energy: -52.311 bonds (distance) P-C4' energy: -49.411 flat angles C4'-P-C4' energy: -56.748 flat angles P-C4'-P energy: -36.526 tors. eta vs tors. theta energy: -67.430 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: 3, replica: 5 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -820.958672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.958672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.958672 (E_RNA) where: Base-Base interactions energy: -547.430 where: short stacking energy: -252.669 Base-Backbone interact. energy: 0.131 local terms energy: -273.659832 where: bonds (distance) C4'-P energy: -48.599 bonds (distance) P-C4' energy: -57.386 flat angles C4'-P-C4' energy: -55.759 flat angles P-C4'-P energy: -35.483 tors. eta vs tors. theta energy: -76.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -753.741257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.741257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.741257 (E_RNA) where: Base-Base interactions energy: -503.511 where: short stacking energy: -203.980 Base-Backbone interact. energy: 2.904 local terms energy: -253.134234 where: bonds (distance) C4'-P energy: -46.973 bonds (distance) P-C4' energy: -54.093 flat angles C4'-P-C4' energy: -52.820 flat angles P-C4'-P energy: -38.392 tors. eta vs tors. theta energy: -60.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -602.319002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.319002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.319002 (E_RNA) where: Base-Base interactions energy: -384.018 where: short stacking energy: -177.264 Base-Backbone interact. energy: -1.501 local terms energy: -216.800167 where: bonds (distance) C4'-P energy: -36.017 bonds (distance) P-C4' energy: -50.405 flat angles C4'-P-C4' energy: -54.009 flat angles P-C4'-P energy: -28.718 tors. eta vs tors. theta energy: -47.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -600.152067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.152067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.152067 (E_RNA) where: Base-Base interactions energy: -402.451 where: short stacking energy: -183.801 Base-Backbone interact. energy: 2.574 local terms energy: -200.275698 where: bonds (distance) C4'-P energy: -35.267 bonds (distance) P-C4' energy: -44.944 flat angles C4'-P-C4' energy: -47.133 flat angles P-C4'-P energy: -29.717 tors. eta vs tors. theta energy: -43.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -464.646533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.646533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.646533 (E_RNA) where: Base-Base interactions energy: -261.931 where: short stacking energy: -137.015 Base-Backbone interact. energy: 0.884 local terms energy: -203.598844 where: bonds (distance) C4'-P energy: -51.556 bonds (distance) P-C4' energy: -53.531 flat angles C4'-P-C4' energy: -41.360 flat angles P-C4'-P energy: -30.792 tors. eta vs tors. theta energy: -26.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -427.262017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.262017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.262017 (E_RNA) where: Base-Base interactions energy: -246.583 where: short stacking energy: -128.778 Base-Backbone interact. energy: -1.448 local terms energy: -179.231340 where: bonds (distance) C4'-P energy: -35.113 bonds (distance) P-C4' energy: -51.519 flat angles C4'-P-C4' energy: -35.470 flat angles P-C4'-P energy: -28.839 tors. eta vs tors. theta energy: -28.291 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: 9, replica: 9 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -336.628715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.628715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.628715 (E_RNA) where: Base-Base interactions energy: -188.956 where: short stacking energy: -90.400 Base-Backbone interact. energy: 2.280 local terms energy: -149.952874 where: bonds (distance) C4'-P energy: -30.999 bonds (distance) P-C4' energy: -46.691 flat angles C4'-P-C4' energy: -44.063 flat angles P-C4'-P energy: -22.517 tors. eta vs tors. theta energy: -5.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -209.586246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.586246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.586246 (E_RNA) where: Base-Base interactions energy: -66.031 where: short stacking energy: -54.366 Base-Backbone interact. energy: -0.462 local terms energy: -143.093858 where: bonds (distance) C4'-P energy: -45.419 bonds (distance) P-C4' energy: -42.119 flat angles C4'-P-C4' energy: -32.669 flat angles P-C4'-P energy: -28.545 tors. eta vs tors. theta energy: 5.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -856.753587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.753587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.753587 (E_RNA) where: Base-Base interactions energy: -583.039 where: short stacking energy: -247.602 Base-Backbone interact. energy: -1.772 local terms energy: -271.942602 where: bonds (distance) C4'-P energy: -51.709 bonds (distance) P-C4' energy: -52.055 flat angles C4'-P-C4' energy: -54.875 flat angles P-C4'-P energy: -35.782 tors. eta vs tors. theta energy: -77.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -816.019592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.019592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.019592 (E_RNA) where: Base-Base interactions energy: -542.396 where: short stacking energy: -237.674 Base-Backbone interact. energy: -0.878 local terms energy: -272.745644 where: bonds (distance) C4'-P energy: -59.037 bonds (distance) P-C4' energy: -54.293 flat angles C4'-P-C4' energy: -53.742 flat angles P-C4'-P energy: -36.267 tors. eta vs tors. theta energy: -69.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -760.920941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.920941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.920941 (E_RNA) where: Base-Base interactions energy: -513.763 where: short stacking energy: -210.932 Base-Backbone interact. energy: -2.956 local terms energy: -244.201219 where: bonds (distance) C4'-P energy: -51.636 bonds (distance) P-C4' energy: -46.474 flat angles C4'-P-C4' energy: -52.066 flat angles P-C4'-P energy: -35.793 tors. eta vs tors. theta energy: -58.232 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: 5 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -791.929073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.929073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.929073 (E_RNA) where: Base-Base interactions energy: -524.600 where: short stacking energy: -244.713 Base-Backbone interact. energy: -1.962 local terms energy: -265.367442 where: bonds (distance) C4'-P energy: -42.397 bonds (distance) P-C4' energy: -51.481 flat angles C4'-P-C4' energy: -57.588 flat angles P-C4'-P energy: -40.608 tors. eta vs tors. theta energy: -73.293 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: 1 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -652.456149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.456149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.456149 (E_RNA) where: Base-Base interactions energy: -432.792 where: short stacking energy: -198.491 Base-Backbone interact. energy: -0.745 local terms energy: -218.919941 where: bonds (distance) C4'-P energy: -43.718 bonds (distance) P-C4' energy: -42.982 flat angles C4'-P-C4' energy: -53.087 flat angles P-C4'-P energy: -28.205 tors. eta vs tors. theta energy: -50.928 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: 3 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -613.347658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.347658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.347658 (E_RNA) where: Base-Base interactions energy: -388.559 where: short stacking energy: -164.828 Base-Backbone interact. energy: 1.040 local terms energy: -225.828754 where: bonds (distance) C4'-P energy: -45.672 bonds (distance) P-C4' energy: -53.415 flat angles C4'-P-C4' energy: -50.916 flat angles P-C4'-P energy: -37.009 tors. eta vs tors. theta energy: -38.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -450.928692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.928692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.928692 (E_RNA) where: Base-Base interactions energy: -269.101 where: short stacking energy: -143.900 Base-Backbone interact. energy: -0.766 local terms energy: -181.061726 where: bonds (distance) C4'-P energy: -36.415 bonds (distance) P-C4' energy: -49.994 flat angles C4'-P-C4' energy: -44.563 flat angles P-C4'-P energy: -27.881 tors. eta vs tors. theta energy: -22.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -356.157793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.157793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.157793 (E_RNA) where: Base-Base interactions energy: -189.760 where: short stacking energy: -93.190 Base-Backbone interact. energy: 2.029 local terms energy: -168.427282 where: bonds (distance) C4'-P energy: -41.509 bonds (distance) P-C4' energy: -52.092 flat angles C4'-P-C4' energy: -37.125 flat angles P-C4'-P energy: -30.436 tors. eta vs tors. theta energy: -7.264 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: 9 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -413.700742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.700742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.700742 (E_RNA) where: Base-Base interactions energy: -233.439 where: short stacking energy: -107.986 Base-Backbone interact. energy: -1.178 local terms energy: -179.083564 where: bonds (distance) C4'-P energy: -48.662 bonds (distance) P-C4' energy: -43.658 flat angles C4'-P-C4' energy: -49.847 flat angles P-C4'-P energy: -24.712 tors. eta vs tors. theta energy: -12.205 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: 10 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -230.778806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.778806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.778806 (E_RNA) where: Base-Base interactions energy: -79.770 where: short stacking energy: -63.445 Base-Backbone interact. energy: 1.851 local terms energy: -152.859836 where: bonds (distance) C4'-P energy: -43.419 bonds (distance) P-C4' energy: -40.931 flat angles C4'-P-C4' energy: -44.255 flat angles P-C4'-P energy: -31.945 tors. eta vs tors. theta energy: 7.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -859.205740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.205740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.205740 (E_RNA) where: Base-Base interactions energy: -585.098 where: short stacking energy: -272.079 Base-Backbone interact. energy: -1.279 local terms energy: -272.827833 where: bonds (distance) C4'-P energy: -47.307 bonds (distance) P-C4' energy: -50.904 flat angles C4'-P-C4' energy: -57.357 flat angles P-C4'-P energy: -44.216 tors. eta vs tors. theta energy: -73.044 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: 89 Temperature: 0.950000 Total energy: -809.986966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.986966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.986966 (E_RNA) where: Base-Base interactions energy: -555.298 where: short stacking energy: -235.817 Base-Backbone interact. energy: -0.267 local terms energy: -254.421926 where: bonds (distance) C4'-P energy: -43.545 bonds (distance) P-C4' energy: -46.765 flat angles C4'-P-C4' energy: -58.347 flat angles P-C4'-P energy: -35.792 tors. eta vs tors. theta energy: -69.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -780.442825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.442825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.442825 (E_RNA) where: Base-Base interactions energy: -542.864 where: short stacking energy: -197.198 Base-Backbone interact. energy: -2.300 local terms energy: -235.279037 where: bonds (distance) C4'-P energy: -49.874 bonds (distance) P-C4' energy: -53.543 flat angles C4'-P-C4' energy: -45.324 flat angles P-C4'-P energy: -27.821 tors. eta vs tors. theta energy: -58.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -802.793688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.793688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.793688 (E_RNA) where: Base-Base interactions energy: -536.432 where: short stacking energy: -247.546 Base-Backbone interact. energy: -0.641 local terms energy: -265.720964 where: bonds (distance) C4'-P energy: -42.747 bonds (distance) P-C4' energy: -57.961 flat angles C4'-P-C4' energy: -46.887 flat angles P-C4'-P energy: -35.884 tors. eta vs tors. theta energy: -82.242 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: 1 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -672.449537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.449537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.449537 (E_RNA) where: Base-Base interactions energy: -443.166 where: short stacking energy: -217.689 Base-Backbone interact. energy: -0.475 local terms energy: -228.808372 where: bonds (distance) C4'-P energy: -37.010 bonds (distance) P-C4' energy: -43.932 flat angles C4'-P-C4' energy: -55.370 flat angles P-C4'-P energy: -35.501 tors. eta vs tors. theta energy: -56.996 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: 6, replica: 3 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -584.047603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.047603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.047603 (E_RNA) where: Base-Base interactions energy: -392.717 where: short stacking energy: -176.471 Base-Backbone interact. energy: -1.231 local terms energy: -190.099636 where: bonds (distance) C4'-P energy: -39.223 bonds (distance) P-C4' energy: -39.410 flat angles C4'-P-C4' energy: -44.143 flat angles P-C4'-P energy: -24.482 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: 7, replica: 2 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -471.712205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.712205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.712205 (E_RNA) where: Base-Base interactions energy: -278.077 where: short stacking energy: -129.345 Base-Backbone interact. energy: -1.346 local terms energy: -192.289063 where: bonds (distance) C4'-P energy: -42.301 bonds (distance) P-C4' energy: -41.601 flat angles C4'-P-C4' energy: -56.500 flat angles P-C4'-P energy: -29.116 tors. eta vs tors. theta energy: -22.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -473.510239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.510239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.510239 (E_RNA) where: Base-Base interactions energy: -281.070 where: short stacking energy: -134.520 Base-Backbone interact. energy: -0.043 local terms energy: -192.397502 where: bonds (distance) C4'-P energy: -43.693 bonds (distance) P-C4' energy: -54.943 flat angles C4'-P-C4' energy: -44.239 flat angles P-C4'-P energy: -27.505 tors. eta vs tors. theta energy: -22.016 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: 4 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -292.701201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.701201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.701201 (E_RNA) where: Base-Base interactions energy: -122.533 where: short stacking energy: -84.857 Base-Backbone interact. energy: -0.578 local terms energy: -169.590122 where: bonds (distance) C4'-P energy: -48.341 bonds (distance) P-C4' energy: -45.465 flat angles C4'-P-C4' energy: -40.122 flat angles P-C4'-P energy: -29.205 tors. eta vs tors. theta energy: -6.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -248.900231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.900231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.900231 (E_RNA) where: Base-Base interactions energy: -96.625 where: short stacking energy: -79.123 Base-Backbone interact. energy: -0.656 local terms energy: -151.618965 where: bonds (distance) C4'-P energy: -54.283 bonds (distance) P-C4' energy: -44.104 flat angles C4'-P-C4' energy: -28.988 flat angles P-C4'-P energy: -17.321 tors. eta vs tors. theta energy: -6.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -842.406560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.406560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.406560 (E_RNA) where: Base-Base interactions energy: -579.067 where: short stacking energy: -255.012 Base-Backbone interact. energy: 1.882 local terms energy: -265.221231 where: bonds (distance) C4'-P energy: -48.615 bonds (distance) P-C4' energy: -48.303 flat angles C4'-P-C4' energy: -54.140 flat angles P-C4'-P energy: -40.515 tors. eta vs tors. theta energy: -73.648 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: 6 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -809.632472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.632472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.632472 (E_RNA) where: Base-Base interactions energy: -557.678 where: short stacking energy: -232.033 Base-Backbone interact. energy: -0.054 local terms energy: -251.900022 where: bonds (distance) C4'-P energy: -42.416 bonds (distance) P-C4' energy: -41.975 flat angles C4'-P-C4' energy: -62.928 flat angles P-C4'-P energy: -39.611 tors. eta vs tors. theta energy: -64.969 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: 7 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -787.442717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.442717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.442717 (E_RNA) where: Base-Base interactions energy: -532.148 where: short stacking energy: -218.007 Base-Backbone interact. energy: -1.738 local terms energy: -253.556524 where: bonds (distance) C4'-P energy: -49.761 bonds (distance) P-C4' energy: -46.997 flat angles C4'-P-C4' energy: -57.785 flat angles P-C4'-P energy: -35.762 tors. eta vs tors. theta energy: -63.252 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: 5 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -783.682189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.682189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.682189 (E_RNA) where: Base-Base interactions energy: -539.451 where: short stacking energy: -244.051 Base-Backbone interact. energy: 1.736 local terms energy: -245.967471 where: bonds (distance) C4'-P energy: -42.369 bonds (distance) P-C4' energy: -50.638 flat angles C4'-P-C4' energy: -55.742 flat angles P-C4'-P energy: -30.029 tors. eta vs tors. theta energy: -67.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -657.128229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.128229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.128229 (E_RNA) where: Base-Base interactions energy: -437.227 where: short stacking energy: -207.235 Base-Backbone interact. energy: -0.920 local terms energy: -218.981721 where: bonds (distance) C4'-P energy: -50.068 bonds (distance) P-C4' energy: -37.995 flat angles C4'-P-C4' energy: -51.154 flat angles P-C4'-P energy: -29.671 tors. eta vs tors. theta energy: -50.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -566.406719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.406719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.406719 (E_RNA) where: Base-Base interactions energy: -353.726 where: short stacking energy: -176.433 Base-Backbone interact. energy: 1.826 local terms energy: -214.506608 where: bonds (distance) C4'-P energy: -37.882 bonds (distance) P-C4' energy: -44.651 flat angles C4'-P-C4' energy: -49.914 flat angles P-C4'-P energy: -32.757 tors. eta vs tors. theta energy: -49.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -481.624991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.624991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.624991 (E_RNA) where: Base-Base interactions energy: -287.260 where: short stacking energy: -139.010 Base-Backbone interact. energy: -2.396 local terms energy: -191.969162 where: bonds (distance) C4'-P energy: -42.749 bonds (distance) P-C4' energy: -51.715 flat angles C4'-P-C4' energy: -36.419 flat angles P-C4'-P energy: -30.804 tors. eta vs tors. theta energy: -30.282 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: 90 Temperature: 1.250000 Total energy: -456.171378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.171378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.171378 (E_RNA) where: Base-Base interactions energy: -281.463 where: short stacking energy: -126.374 Base-Backbone interact. energy: -0.339 local terms energy: -174.368940 where: bonds (distance) C4'-P energy: -38.546 bonds (distance) P-C4' energy: -37.227 flat angles C4'-P-C4' energy: -43.787 flat angles P-C4'-P energy: -31.162 tors. eta vs tors. theta energy: -23.647 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: 10 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -214.549657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.549657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.549657 (E_RNA) where: Base-Base interactions energy: -84.211 where: short stacking energy: -75.237 Base-Backbone interact. energy: -0.276 local terms energy: -130.063105 where: bonds (distance) C4'-P energy: -45.575 bonds (distance) P-C4' energy: -34.923 flat angles C4'-P-C4' energy: -33.639 flat angles P-C4'-P energy: -23.026 tors. eta vs tors. theta energy: 7.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -226.726262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.726262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.726262 (E_RNA) where: Base-Base interactions energy: -98.731 where: short stacking energy: -77.198 Base-Backbone interact. energy: 0.626 local terms energy: -128.621396 where: bonds (distance) C4'-P energy: -33.118 bonds (distance) P-C4' energy: -41.141 flat angles C4'-P-C4' energy: -31.637 flat angles P-C4'-P energy: -27.401 tors. eta vs tors. theta energy: 4.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -865.818802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.818802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.818802 (E_RNA) where: Base-Base interactions energy: -571.832 where: short stacking energy: -251.954 Base-Backbone interact. energy: -1.979 local terms energy: -292.007129 where: bonds (distance) C4'-P energy: -54.411 bonds (distance) P-C4' energy: -57.680 flat angles C4'-P-C4' energy: -59.912 flat angles P-C4'-P energy: -46.036 tors. eta vs tors. theta energy: -73.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -784.918987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.918987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.918987 (E_RNA) where: Base-Base interactions energy: -513.022 where: short stacking energy: -216.235 Base-Backbone interact. energy: -1.196 local terms energy: -270.700616 where: bonds (distance) C4'-P energy: -54.594 bonds (distance) P-C4' energy: -55.184 flat angles C4'-P-C4' energy: -57.228 flat angles P-C4'-P energy: -30.844 tors. eta vs tors. theta energy: -72.850 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: 7 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -794.532907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.532907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.532907 (E_RNA) where: Base-Base interactions energy: -535.889 where: short stacking energy: -229.497 Base-Backbone interact. energy: -1.743 local terms energy: -256.900671 where: bonds (distance) C4'-P energy: -48.463 bonds (distance) P-C4' energy: -41.660 flat angles C4'-P-C4' energy: -60.041 flat angles P-C4'-P energy: -39.985 tors. eta vs tors. theta energy: -66.751 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: 5 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -798.218129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.218129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.218129 (E_RNA) where: Base-Base interactions energy: -532.102 where: short stacking energy: -233.289 Base-Backbone interact. energy: 2.548 local terms energy: -268.664144 where: bonds (distance) C4'-P energy: -43.245 bonds (distance) P-C4' energy: -52.144 flat angles C4'-P-C4' energy: -55.631 flat angles P-C4'-P energy: -37.945 tors. eta vs tors. theta energy: -79.699 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: 1 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -672.583374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.583374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.583374 (E_RNA) where: Base-Base interactions energy: -446.619 where: short stacking energy: -182.359 Base-Backbone interact. energy: -1.087 local terms energy: -224.877502 where: bonds (distance) C4'-P energy: -40.114 bonds (distance) P-C4' energy: -56.089 flat angles C4'-P-C4' energy: -49.422 flat angles P-C4'-P energy: -32.127 tors. eta vs tors. theta energy: -47.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -635.858320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.858320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.858320 (E_RNA) where: Base-Base interactions energy: -437.634 where: short stacking energy: -180.435 Base-Backbone interact. energy: -1.400 local terms energy: -196.824429 where: bonds (distance) C4'-P energy: -45.567 bonds (distance) P-C4' energy: -44.774 flat angles C4'-P-C4' energy: -46.095 flat angles P-C4'-P energy: -21.226 tors. eta vs tors. theta energy: -39.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -488.895871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.895871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.895871 (E_RNA) where: Base-Base interactions energy: -287.906 where: short stacking energy: -142.670 Base-Backbone interact. energy: -1.413 local terms energy: -199.576963 where: bonds (distance) C4'-P energy: -47.303 bonds (distance) P-C4' energy: -44.498 flat angles C4'-P-C4' energy: -49.738 flat angles P-C4'-P energy: -31.802 tors. eta vs tors. theta energy: -26.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -476.634087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.634087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.634087 (E_RNA) where: Base-Base interactions energy: -286.621 where: short stacking energy: -126.198 Base-Backbone interact. energy: -0.660 local terms energy: -189.353238 where: bonds (distance) C4'-P energy: -47.257 bonds (distance) P-C4' energy: -55.941 flat angles C4'-P-C4' energy: -45.040 flat angles P-C4'-P energy: -19.030 tors. eta vs tors. theta energy: -22.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -250.391529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.391529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.391529 (E_RNA) where: Base-Base interactions energy: -83.457 where: short stacking energy: -62.185 Base-Backbone interact. energy: 0.575 local terms energy: -167.509849 where: bonds (distance) C4'-P energy: -43.195 bonds (distance) P-C4' energy: -52.834 flat angles C4'-P-C4' energy: -45.554 flat angles P-C4'-P energy: -25.359 tors. eta vs tors. theta energy: -0.568 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: 4 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -224.760510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.760510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.760510 (E_RNA) where: Base-Base interactions energy: -86.835 where: short stacking energy: -56.302 Base-Backbone interact. energy: -0.209 local terms energy: -137.716362 where: bonds (distance) C4'-P energy: -34.778 bonds (distance) P-C4' energy: -54.665 flat angles C4'-P-C4' energy: -29.269 flat angles P-C4'-P energy: -29.401 tors. eta vs tors. theta energy: 10.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -847.292138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.292138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.292138 (E_RNA) where: Base-Base interactions energy: -576.334 where: short stacking energy: -255.552 Base-Backbone interact. energy: 1.050 local terms energy: -272.008533 where: bonds (distance) C4'-P energy: -49.781 bonds (distance) P-C4' energy: -56.478 flat angles C4'-P-C4' energy: -55.809 flat angles P-C4'-P energy: -40.383 tors. eta vs tors. theta energy: -69.558 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: 6 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -814.588307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.588307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.588307 (E_RNA) where: Base-Base interactions energy: -543.307 where: short stacking energy: -229.229 Base-Backbone interact. energy: -0.685 local terms energy: -270.596346 where: bonds (distance) C4'-P energy: -53.723 bonds (distance) P-C4' energy: -55.278 flat angles C4'-P-C4' energy: -52.133 flat angles P-C4'-P energy: -47.268 tors. eta vs tors. theta energy: -62.194 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: 92 Temperature: 1.000000 Total energy: -778.938450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.938450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.938450 (E_RNA) where: Base-Base interactions energy: -527.262 where: short stacking energy: -235.687 Base-Backbone interact. energy: 1.950 local terms energy: -253.626543 where: bonds (distance) C4'-P energy: -39.910 bonds (distance) P-C4' energy: -50.738 flat angles C4'-P-C4' energy: -57.893 flat angles P-C4'-P energy: -39.758 tors. eta vs tors. theta energy: -65.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -765.389821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.389821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.389821 (E_RNA) where: Base-Base interactions energy: -516.748 where: short stacking energy: -237.949 Base-Backbone interact. energy: -0.341 local terms energy: -248.301066 where: bonds (distance) C4'-P energy: -45.920 bonds (distance) P-C4' energy: -44.366 flat angles C4'-P-C4' energy: -51.564 flat angles P-C4'-P energy: -33.218 tors. eta vs tors. theta energy: -73.232 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: 1 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -696.524296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.524296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.524296 (E_RNA) where: Base-Base interactions energy: -459.716 where: short stacking energy: -212.641 Base-Backbone interact. energy: 1.613 local terms energy: -238.421609 where: bonds (distance) C4'-P energy: -46.537 bonds (distance) P-C4' energy: -50.343 flat angles C4'-P-C4' energy: -48.704 flat angles P-C4'-P energy: -37.425 tors. eta vs tors. theta energy: -55.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -644.400863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.400863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.400863 (E_RNA) where: Base-Base interactions energy: -423.000 where: short stacking energy: -183.885 Base-Backbone interact. energy: -0.762 local terms energy: -220.639494 where: bonds (distance) C4'-P energy: -51.032 bonds (distance) P-C4' energy: -43.529 flat angles C4'-P-C4' energy: -46.919 flat angles P-C4'-P energy: -34.755 tors. eta vs tors. theta energy: -44.405 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: 9 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -520.623455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.623455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.623455 (E_RNA) where: Base-Base interactions energy: -305.876 where: short stacking energy: -142.059 Base-Backbone interact. energy: -1.774 local terms energy: -212.974225 where: bonds (distance) C4'-P energy: -49.397 bonds (distance) P-C4' energy: -47.429 flat angles C4'-P-C4' energy: -45.647 flat angles P-C4'-P energy: -30.316 tors. eta vs tors. theta energy: -40.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -446.417272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.417272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.417272 (E_RNA) where: Base-Base interactions energy: -237.299 where: short stacking energy: -115.252 Base-Backbone interact. energy: 0.078 local terms energy: -209.196301 where: bonds (distance) C4'-P energy: -50.769 bonds (distance) P-C4' energy: -49.164 flat angles C4'-P-C4' energy: -44.922 flat angles P-C4'-P energy: -41.568 tors. eta vs tors. theta energy: -22.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -289.787377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.787377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.787377 (E_RNA) where: Base-Base interactions energy: -139.209 where: short stacking energy: -89.885 Base-Backbone interact. energy: 0.186 local terms energy: -150.765246 where: bonds (distance) C4'-P energy: -46.294 bonds (distance) P-C4' energy: -44.006 flat angles C4'-P-C4' energy: -40.043 flat angles P-C4'-P energy: -16.288 tors. eta vs tors. theta energy: -4.134 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: 10 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -246.465005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.465005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.465005 (E_RNA) where: Base-Base interactions energy: -102.714 where: short stacking energy: -61.986 Base-Backbone interact. energy: 0.926 local terms energy: -144.676654 where: bonds (distance) C4'-P energy: -45.000 bonds (distance) P-C4' energy: -45.679 flat angles C4'-P-C4' energy: -41.242 flat angles P-C4'-P energy: -21.383 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: 1, replica: 8 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -842.642750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.642750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.642750 (E_RNA) where: Base-Base interactions energy: -559.243 where: short stacking energy: -240.524 Base-Backbone interact. energy: -1.486 local terms energy: -281.913120 where: bonds (distance) C4'-P energy: -52.842 bonds (distance) P-C4' energy: -55.780 flat angles C4'-P-C4' energy: -58.398 flat angles P-C4'-P energy: -45.307 tors. eta vs tors. theta energy: -69.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -835.546830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.546830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.546830 (E_RNA) where: Base-Base interactions energy: -551.224 where: short stacking energy: -239.389 Base-Backbone interact. energy: -0.939 local terms energy: -283.384068 where: bonds (distance) C4'-P energy: -59.650 bonds (distance) P-C4' energy: -56.858 flat angles C4'-P-C4' energy: -58.412 flat angles P-C4'-P energy: -36.804 tors. eta vs tors. theta energy: -71.661 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: 7 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -774.924454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.924454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.924454 (E_RNA) where: Base-Base interactions energy: -512.317 where: short stacking energy: -217.167 Base-Backbone interact. energy: -2.014 local terms energy: -260.593477 where: bonds (distance) C4'-P energy: -49.969 bonds (distance) P-C4' energy: -47.828 flat angles C4'-P-C4' energy: -55.271 flat angles P-C4'-P energy: -38.199 tors. eta vs tors. theta energy: -69.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -775.971844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.971844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.971844 (E_RNA) where: Base-Base interactions energy: -510.925 where: short stacking energy: -239.000 Base-Backbone interact. energy: -1.051 local terms energy: -263.995467 where: bonds (distance) C4'-P energy: -47.906 bonds (distance) P-C4' energy: -54.144 flat angles C4'-P-C4' energy: -53.281 flat angles P-C4'-P energy: -32.614 tors. eta vs tors. theta energy: -76.050 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: 1 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -654.510546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.510546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.510546 (E_RNA) where: Base-Base interactions energy: -442.425 where: short stacking energy: -200.251 Base-Backbone interact. energy: 0.944 local terms energy: -213.029249 where: bonds (distance) C4'-P energy: -38.507 bonds (distance) P-C4' energy: -40.600 flat angles C4'-P-C4' energy: -51.273 flat angles P-C4'-P energy: -27.287 tors. eta vs tors. theta energy: -55.363 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: 3 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -661.156215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.156215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.156215 (E_RNA) where: Base-Base interactions energy: -456.477 where: short stacking energy: -195.533 Base-Backbone interact. energy: -0.418 local terms energy: -204.261158 where: bonds (distance) C4'-P energy: -32.352 bonds (distance) P-C4' energy: -39.677 flat angles C4'-P-C4' energy: -50.050 flat angles P-C4'-P energy: -35.978 tors. eta vs tors. theta energy: -46.204 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: 9 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -515.621779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.621779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.621779 (E_RNA) where: Base-Base interactions energy: -323.353 where: short stacking energy: -165.659 Base-Backbone interact. energy: -1.166 local terms energy: -191.103305 where: bonds (distance) C4'-P energy: -45.211 bonds (distance) P-C4' energy: -40.697 flat angles C4'-P-C4' energy: -43.358 flat angles P-C4'-P energy: -22.845 tors. eta vs tors. theta energy: -38.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -443.241796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.241796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.241796 (E_RNA) where: Base-Base interactions energy: -259.965 where: short stacking energy: -137.822 Base-Backbone interact. energy: 2.506 local terms energy: -185.782520 where: bonds (distance) C4'-P energy: -39.602 bonds (distance) P-C4' energy: -42.327 flat angles C4'-P-C4' energy: -36.746 flat angles P-C4'-P energy: -35.747 tors. eta vs tors. theta energy: -31.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -292.754071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.754071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.754071 (E_RNA) where: Base-Base interactions energy: -151.258 where: short stacking energy: -108.516 Base-Backbone interact. energy: 0.243 local terms energy: -141.739488 where: bonds (distance) C4'-P energy: -36.345 bonds (distance) P-C4' energy: -48.667 flat angles C4'-P-C4' energy: -35.429 flat angles P-C4'-P energy: -6.133 tors. eta vs tors. theta energy: -15.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -271.974998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.974998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.974998 (E_RNA) where: Base-Base interactions energy: -152.515 where: short stacking energy: -67.047 Base-Backbone interact. energy: 1.633 local terms energy: -121.093109 where: bonds (distance) C4'-P energy: -36.219 bonds (distance) P-C4' energy: -47.439 flat angles C4'-P-C4' energy: -21.614 flat angles P-C4'-P energy: -18.768 tors. eta vs tors. theta energy: 2.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -835.206859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.206859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.206859 (E_RNA) where: Base-Base interactions energy: -559.692 where: short stacking energy: -243.472 Base-Backbone interact. energy: -2.258 local terms energy: -273.256935 where: bonds (distance) C4'-P energy: -55.601 bonds (distance) P-C4' energy: -48.826 flat angles C4'-P-C4' energy: -61.278 flat angles P-C4'-P energy: -39.941 tors. eta vs tors. theta energy: -67.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -829.321228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.321228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.321228 (E_RNA) where: Base-Base interactions energy: -563.650 where: short stacking energy: -244.963 Base-Backbone interact. energy: -0.928 local terms energy: -264.743007 where: bonds (distance) C4'-P energy: -50.031 bonds (distance) P-C4' energy: -53.348 flat angles C4'-P-C4' energy: -53.732 flat angles P-C4'-P energy: -37.955 tors. eta vs tors. theta energy: -69.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -788.254700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.254700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.254700 (E_RNA) where: Base-Base interactions energy: -529.517 where: short stacking energy: -237.268 Base-Backbone interact. energy: -0.293 local terms energy: -258.444748 where: bonds (distance) C4'-P energy: -51.646 bonds (distance) P-C4' energy: -49.480 flat angles C4'-P-C4' energy: -55.974 flat angles P-C4'-P energy: -34.883 tors. eta vs tors. theta energy: -66.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -761.635548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.635548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.635548 (E_RNA) where: Base-Base interactions energy: -531.488 where: short stacking energy: -210.384 Base-Backbone interact. energy: -1.815 local terms energy: -228.332537 where: bonds (distance) C4'-P energy: -49.675 bonds (distance) P-C4' energy: -45.508 flat angles C4'-P-C4' energy: -54.699 flat angles P-C4'-P energy: -29.327 tors. eta vs tors. theta energy: -49.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -696.576402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.576402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.576402 (E_RNA) where: Base-Base interactions energy: -463.191 where: short stacking energy: -205.843 Base-Backbone interact. energy: 0.334 local terms energy: -233.718776 where: bonds (distance) C4'-P energy: -55.629 bonds (distance) P-C4' energy: -39.242 flat angles C4'-P-C4' energy: -48.257 flat angles P-C4'-P energy: -30.806 tors. eta vs tors. theta energy: -59.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -642.103122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.103122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.103122 (E_RNA) where: Base-Base interactions energy: -413.998 where: short stacking energy: -190.478 Base-Backbone interact. energy: 1.407 local terms energy: -229.512438 where: bonds (distance) C4'-P energy: -47.610 bonds (distance) P-C4' energy: -53.875 flat angles C4'-P-C4' energy: -45.938 flat angles P-C4'-P energy: -26.510 tors. eta vs tors. theta energy: -55.580 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: 9 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -498.653884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.653884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.653884 (E_RNA) where: Base-Base interactions energy: -306.697 where: short stacking energy: -142.781 Base-Backbone interact. energy: 0.787 local terms energy: -192.743662 where: bonds (distance) C4'-P energy: -48.394 bonds (distance) P-C4' energy: -49.094 flat angles C4'-P-C4' energy: -52.073 flat angles P-C4'-P energy: -18.654 tors. eta vs tors. theta energy: -24.529 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: 2 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -452.659603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.659603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.659603 (E_RNA) where: Base-Base interactions energy: -270.489 where: short stacking energy: -139.108 Base-Backbone interact. energy: -1.192 local terms energy: -180.978045 where: bonds (distance) C4'-P energy: -33.522 bonds (distance) P-C4' energy: -52.378 flat angles C4'-P-C4' energy: -44.443 flat angles P-C4'-P energy: -24.622 tors. eta vs tors. theta energy: -26.013 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: 9, replica: 10 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -307.521521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.521521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.521521 (E_RNA) where: Base-Base interactions energy: -146.185 where: short stacking energy: -88.233 Base-Backbone interact. energy: -1.477 local terms energy: -159.859015 where: bonds (distance) C4'-P energy: -41.219 bonds (distance) P-C4' energy: -46.564 flat angles C4'-P-C4' energy: -42.458 flat angles P-C4'-P energy: -20.627 tors. eta vs tors. theta energy: -8.991 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: 4 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -234.412297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.412297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.412297 (E_RNA) where: Base-Base interactions energy: -70.960 where: short stacking energy: -69.309 Base-Backbone interact. energy: -0.066 local terms energy: -163.386056 where: bonds (distance) C4'-P energy: -46.420 bonds (distance) P-C4' energy: -45.891 flat angles C4'-P-C4' energy: -41.966 flat angles P-C4'-P energy: -31.158 tors. eta vs tors. theta energy: 2.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -832.425368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.425368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.425368 (E_RNA) where: Base-Base interactions energy: -566.708 where: short stacking energy: -226.624 Base-Backbone interact. energy: -1.145 local terms energy: -264.571883 where: bonds (distance) C4'-P energy: -53.073 bonds (distance) P-C4' energy: -59.733 flat angles C4'-P-C4' energy: -58.484 flat angles P-C4'-P energy: -36.445 tors. eta vs tors. theta energy: -56.837 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: 6 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -833.572073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.572073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.572073 (E_RNA) where: Base-Base interactions energy: -559.998 where: short stacking energy: -254.812 Base-Backbone interact. energy: -2.090 local terms energy: -271.484422 where: bonds (distance) C4'-P energy: -42.441 bonds (distance) P-C4' energy: -58.931 flat angles C4'-P-C4' energy: -58.061 flat angles P-C4'-P energy: -35.676 tors. eta vs tors. theta energy: -76.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -808.428634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.428634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.428634 (E_RNA) where: Base-Base interactions energy: -542.747 where: short stacking energy: -248.527 Base-Backbone interact. energy: -1.569 local terms energy: -264.112151 where: bonds (distance) C4'-P energy: -40.932 bonds (distance) P-C4' energy: -53.484 flat angles C4'-P-C4' energy: -52.052 flat angles P-C4'-P energy: -41.801 tors. eta vs tors. theta energy: -75.843 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: 7 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -744.565102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.565102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.565102 (E_RNA) where: Base-Base interactions energy: -497.803 where: short stacking energy: -208.099 Base-Backbone interact. energy: -0.609 local terms energy: -246.153541 where: bonds (distance) C4'-P energy: -51.839 bonds (distance) P-C4' energy: -43.370 flat angles C4'-P-C4' energy: -53.783 flat angles P-C4'-P energy: -41.703 tors. eta vs tors. theta energy: -55.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -682.360803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.360803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.360803 (E_RNA) where: Base-Base interactions energy: -455.092 where: short stacking energy: -191.318 Base-Backbone interact. energy: -0.453 local terms energy: -226.816453 where: bonds (distance) C4'-P energy: -42.387 bonds (distance) P-C4' energy: -54.662 flat angles C4'-P-C4' energy: -50.299 flat angles P-C4'-P energy: -23.214 tors. eta vs tors. theta energy: -56.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -651.083494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.083494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.083494 (E_RNA) where: Base-Base interactions energy: -422.311 where: short stacking energy: -191.750 Base-Backbone interact. energy: -1.245 local terms energy: -227.527295 where: bonds (distance) C4'-P energy: -44.985 bonds (distance) P-C4' energy: -48.695 flat angles C4'-P-C4' energy: -46.909 flat angles P-C4'-P energy: -24.182 tors. eta vs tors. theta energy: -62.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -525.468890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.468890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.468890 (E_RNA) where: Base-Base interactions energy: -310.878 where: short stacking energy: -140.536 Base-Backbone interact. energy: 0.305 local terms energy: -214.895532 where: bonds (distance) C4'-P energy: -40.127 bonds (distance) P-C4' energy: -56.349 flat angles C4'-P-C4' energy: -53.759 flat angles P-C4'-P energy: -35.958 tors. eta vs tors. theta energy: -28.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -444.686630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.686630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.686630 (E_RNA) where: Base-Base interactions energy: -261.952 where: short stacking energy: -135.592 Base-Backbone interact. energy: -0.657 local terms energy: -182.077266 where: bonds (distance) C4'-P energy: -44.012 bonds (distance) P-C4' energy: -48.913 flat angles C4'-P-C4' energy: -46.497 flat angles P-C4'-P energy: -25.177 tors. eta vs tors. theta energy: -17.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -279.791853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.791853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.791853 (E_RNA) where: Base-Base interactions energy: -143.347 where: short stacking energy: -89.817 Base-Backbone interact. energy: -1.304 local terms energy: -135.141010 where: bonds (distance) C4'-P energy: -23.407 bonds (distance) P-C4' energy: -45.337 flat angles C4'-P-C4' energy: -40.264 flat angles P-C4'-P energy: -28.425 tors. eta vs tors. theta energy: 2.292 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: 10, replica: 4 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -209.229972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.229972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.229972 (E_RNA) where: Base-Base interactions energy: -74.247 where: short stacking energy: -56.398 Base-Backbone interact. energy: -1.432 local terms energy: -133.550936 where: bonds (distance) C4'-P energy: -46.237 bonds (distance) P-C4' energy: -43.944 flat angles C4'-P-C4' energy: -29.222 flat angles P-C4'-P energy: -19.158 tors. eta vs tors. theta energy: 5.011 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: 1, replica: 6 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -843.041590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.041590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.041590 (E_RNA) where: Base-Base interactions energy: -562.821 where: short stacking energy: -229.683 Base-Backbone interact. energy: -0.816 local terms energy: -279.404951 where: bonds (distance) C4'-P energy: -51.014 bonds (distance) P-C4' energy: -55.628 flat angles C4'-P-C4' energy: -61.754 flat angles P-C4'-P energy: -39.034 tors. eta vs tors. theta energy: -71.975 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: 2, replica: 8 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -818.681188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.681188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.681188 (E_RNA) where: Base-Base interactions energy: -566.786 where: short stacking energy: -238.646 Base-Backbone interact. energy: -2.482 local terms energy: -249.412998 where: bonds (distance) C4'-P energy: -49.721 bonds (distance) P-C4' energy: -47.098 flat angles C4'-P-C4' energy: -59.649 flat angles P-C4'-P energy: -34.300 tors. eta vs tors. theta energy: -58.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -786.701473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.701473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.701473 (E_RNA) where: Base-Base interactions energy: -527.465 where: short stacking energy: -248.267 Base-Backbone interact. energy: -0.951 local terms energy: -258.285195 where: bonds (distance) C4'-P energy: -39.283 bonds (distance) P-C4' energy: -55.149 flat angles C4'-P-C4' energy: -54.533 flat angles P-C4'-P energy: -39.466 tors. eta vs tors. theta energy: -69.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -735.020169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.020169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.020169 (E_RNA) where: Base-Base interactions energy: -498.317 where: short stacking energy: -212.101 Base-Backbone interact. energy: -1.460 local terms energy: -235.243032 where: bonds (distance) C4'-P energy: -43.188 bonds (distance) P-C4' energy: -57.555 flat angles C4'-P-C4' energy: -51.449 flat angles P-C4'-P energy: -25.672 tors. eta vs tors. theta energy: -57.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -700.832242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.832242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.832242 (E_RNA) where: Base-Base interactions energy: -464.381 where: short stacking energy: -222.676 Base-Backbone interact. energy: -0.013 local terms energy: -236.438143 where: bonds (distance) C4'-P energy: -47.803 bonds (distance) P-C4' energy: -38.973 flat angles C4'-P-C4' energy: -47.047 flat angles P-C4'-P energy: -34.839 tors. eta vs tors. theta energy: -67.775 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: 6, replica: 3 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -652.450161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.450161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.450161 (E_RNA) where: Base-Base interactions energy: -443.177 where: short stacking energy: -187.140 Base-Backbone interact. energy: 3.903 local terms energy: -213.176352 where: bonds (distance) C4'-P energy: -40.083 bonds (distance) P-C4' energy: -45.823 flat angles C4'-P-C4' energy: -44.914 flat angles P-C4'-P energy: -36.390 tors. eta vs tors. theta energy: -45.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -511.781536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.781536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.781536 (E_RNA) where: Base-Base interactions energy: -343.104 where: short stacking energy: -153.203 Base-Backbone interact. energy: -0.500 local terms energy: -168.177322 where: bonds (distance) C4'-P energy: -36.018 bonds (distance) P-C4' energy: -46.758 flat angles C4'-P-C4' energy: -37.998 flat angles P-C4'-P energy: -16.530 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: 8, replica: 2 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -433.927957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.927957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.927957 (E_RNA) where: Base-Base interactions energy: -251.228 where: short stacking energy: -114.410 Base-Backbone interact. energy: -0.661 local terms energy: -182.039551 where: bonds (distance) C4'-P energy: -51.054 bonds (distance) P-C4' energy: -55.681 flat angles C4'-P-C4' energy: -35.738 flat angles P-C4'-P energy: -22.770 tors. eta vs tors. theta energy: -16.798 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: 10 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -299.882479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.882479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.882479 (E_RNA) where: Base-Base interactions energy: -138.760 where: short stacking energy: -99.672 Base-Backbone interact. energy: -0.072 local terms energy: -161.050416 where: bonds (distance) C4'-P energy: -44.993 bonds (distance) P-C4' energy: -46.303 flat angles C4'-P-C4' energy: -51.092 flat angles P-C4'-P energy: -12.465 tors. eta vs tors. theta energy: -6.197 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: 4 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -235.910675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.910675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.910675 (E_RNA) where: Base-Base interactions energy: -84.568 where: short stacking energy: -79.946 Base-Backbone interact. energy: -1.099 local terms energy: -150.243711 where: bonds (distance) C4'-P energy: -38.916 bonds (distance) P-C4' energy: -44.633 flat angles C4'-P-C4' energy: -38.290 flat angles P-C4'-P energy: -20.051 tors. eta vs tors. theta energy: -8.354 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: 6 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -836.567128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.567128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.567128 (E_RNA) where: Base-Base interactions energy: -580.164 where: short stacking energy: -239.394 Base-Backbone interact. energy: -0.164 local terms energy: -256.238612 where: bonds (distance) C4'-P energy: -46.141 bonds (distance) P-C4' energy: -50.765 flat angles C4'-P-C4' energy: -53.335 flat angles P-C4'-P energy: -35.722 tors. eta vs tors. theta energy: -70.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -835.954560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.954560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.954560 (E_RNA) where: Base-Base interactions energy: -563.831 where: short stacking energy: -256.458 Base-Backbone interact. energy: -2.740 local terms energy: -269.383587 where: bonds (distance) C4'-P energy: -48.842 bonds (distance) P-C4' energy: -54.633 flat angles C4'-P-C4' energy: -55.921 flat angles P-C4'-P energy: -42.435 tors. eta vs tors. theta energy: -67.553 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: 3, replica: 5 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -797.017316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.017316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.017316 (E_RNA) where: Base-Base interactions energy: -531.984 where: short stacking energy: -245.953 Base-Backbone interact. energy: -0.491 local terms energy: -264.541898 where: bonds (distance) C4'-P energy: -44.997 bonds (distance) P-C4' energy: -48.062 flat angles C4'-P-C4' energy: -56.067 flat angles P-C4'-P energy: -45.194 tors. eta vs tors. theta energy: -70.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -727.814432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.814432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.814432 (E_RNA) where: Base-Base interactions energy: -497.025 where: short stacking energy: -197.662 Base-Backbone interact. energy: -2.340 local terms energy: -228.449096 where: bonds (distance) C4'-P energy: -43.635 bonds (distance) P-C4' energy: -53.337 flat angles C4'-P-C4' energy: -52.459 flat angles P-C4'-P energy: -32.872 tors. eta vs tors. theta energy: -46.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -677.943657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.943657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.943657 (E_RNA) where: Base-Base interactions energy: -440.255 where: short stacking energy: -207.278 Base-Backbone interact. energy: -1.111 local terms energy: -236.577815 where: bonds (distance) C4'-P energy: -49.608 bonds (distance) P-C4' energy: -50.857 flat angles C4'-P-C4' energy: -46.203 flat angles P-C4'-P energy: -30.859 tors. eta vs tors. theta energy: -59.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -670.266059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.266059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.266059 (E_RNA) where: Base-Base interactions energy: -452.847 where: short stacking energy: -177.885 Base-Backbone interact. energy: -0.574 local terms energy: -216.844547 where: bonds (distance) C4'-P energy: -33.921 bonds (distance) P-C4' energy: -44.816 flat angles C4'-P-C4' energy: -50.779 flat angles P-C4'-P energy: -37.386 tors. eta vs tors. theta energy: -49.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -524.208726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.208726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.208726 (E_RNA) where: Base-Base interactions energy: -328.950 where: short stacking energy: -147.308 Base-Backbone interact. energy: -0.726 local terms energy: -194.533385 where: bonds (distance) C4'-P energy: -39.575 bonds (distance) P-C4' energy: -54.007 flat angles C4'-P-C4' energy: -42.472 flat angles P-C4'-P energy: -21.242 tors. eta vs tors. theta energy: -37.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -322.273583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.273583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.273583 (E_RNA) where: Base-Base interactions energy: -147.727 where: short stacking energy: -82.055 Base-Backbone interact. energy: -1.121 local terms energy: -173.425815 where: bonds (distance) C4'-P energy: -43.834 bonds (distance) P-C4' energy: -50.126 flat angles C4'-P-C4' energy: -47.186 flat angles P-C4'-P energy: -25.320 tors. eta vs tors. theta energy: -6.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -383.601527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.601527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.601527 (E_RNA) where: Base-Base interactions energy: -240.357 where: short stacking energy: -100.753 Base-Backbone interact. energy: 0.766 local terms energy: -144.010419 where: bonds (distance) C4'-P energy: -51.043 bonds (distance) P-C4' energy: -33.703 flat angles C4'-P-C4' energy: -31.500 flat angles P-C4'-P energy: -28.397 tors. eta vs tors. theta energy: 0.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -226.436579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.436579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.436579 (E_RNA) where: Base-Base interactions energy: -87.461 where: short stacking energy: -64.845 Base-Backbone interact. energy: 2.984 local terms energy: -141.959135 where: bonds (distance) C4'-P energy: -43.798 bonds (distance) P-C4' energy: -41.484 flat angles C4'-P-C4' energy: -35.261 flat angles P-C4'-P energy: -21.630 tors. eta vs tors. theta energy: 0.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -835.130947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.130947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.130947 (E_RNA) where: Base-Base interactions energy: -574.604 where: short stacking energy: -261.687 Base-Backbone interact. energy: -0.952 local terms energy: -259.574690 where: bonds (distance) C4'-P energy: -51.951 bonds (distance) P-C4' energy: -53.288 flat angles C4'-P-C4' energy: -49.243 flat angles P-C4'-P energy: -26.289 tors. eta vs tors. theta energy: -78.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -830.142933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.142933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.142933 (E_RNA) where: Base-Base interactions energy: -567.979 where: short stacking energy: -243.013 Base-Backbone interact. energy: 0.341 local terms energy: -262.504174 where: bonds (distance) C4'-P energy: -49.779 bonds (distance) P-C4' energy: -53.575 flat angles C4'-P-C4' energy: -53.299 flat angles P-C4'-P energy: -42.767 tors. eta vs tors. theta energy: -63.084 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: 3, replica: 7 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -740.379084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.379084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.379084 (E_RNA) where: Base-Base interactions energy: -496.534 where: short stacking energy: -210.424 Base-Backbone interact. energy: -3.176 local terms energy: -240.668793 where: bonds (distance) C4'-P energy: -45.638 bonds (distance) P-C4' energy: -56.723 flat angles C4'-P-C4' energy: -54.603 flat angles P-C4'-P energy: -29.993 tors. eta vs tors. theta energy: -53.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -764.950990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.950990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.950990 (E_RNA) where: Base-Base interactions energy: -493.380 where: short stacking energy: -240.476 Base-Backbone interact. energy: -0.184 local terms energy: -271.387249 where: bonds (distance) C4'-P energy: -51.092 bonds (distance) P-C4' energy: -52.918 flat angles C4'-P-C4' energy: -55.179 flat angles P-C4'-P energy: -35.831 tors. eta vs tors. theta energy: -76.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -727.178644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.178644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.178644 (E_RNA) where: Base-Base interactions energy: -477.755 where: short stacking energy: -206.786 Base-Backbone interact. energy: -0.396 local terms energy: -249.028386 where: bonds (distance) C4'-P energy: -47.881 bonds (distance) P-C4' energy: -44.978 flat angles C4'-P-C4' energy: -52.463 flat angles P-C4'-P energy: -42.591 tors. eta vs tors. theta energy: -61.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -672.680439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.680439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.680439 (E_RNA) where: Base-Base interactions energy: -460.989 where: short stacking energy: -194.184 Base-Backbone interact. energy: -1.933 local terms energy: -209.758715 where: bonds (distance) C4'-P energy: -37.537 bonds (distance) P-C4' energy: -37.486 flat angles C4'-P-C4' energy: -52.866 flat angles P-C4'-P energy: -35.581 tors. eta vs tors. theta energy: -46.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -528.914334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.914334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.914334 (E_RNA) where: Base-Base interactions energy: -315.424 where: short stacking energy: -159.561 Base-Backbone interact. energy: -1.216 local terms energy: -212.274385 where: bonds (distance) C4'-P energy: -44.987 bonds (distance) P-C4' energy: -52.227 flat angles C4'-P-C4' energy: -53.988 flat angles P-C4'-P energy: -27.559 tors. eta vs tors. theta energy: -33.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -300.634466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.634466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.634466 (E_RNA) where: Base-Base interactions energy: -138.761 where: short stacking energy: -86.410 Base-Backbone interact. energy: 0.114 local terms energy: -161.987520 where: bonds (distance) C4'-P energy: -37.661 bonds (distance) P-C4' energy: -41.527 flat angles C4'-P-C4' energy: -53.978 flat angles P-C4'-P energy: -23.369 tors. eta vs tors. theta energy: -5.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -366.177082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.177082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.177082 (E_RNA) where: Base-Base interactions energy: -196.109 where: short stacking energy: -103.993 Base-Backbone interact. energy: -0.630 local terms energy: -169.437659 where: bonds (distance) C4'-P energy: -44.572 bonds (distance) P-C4' energy: -50.925 flat angles C4'-P-C4' energy: -42.172 flat angles P-C4'-P energy: -18.467 tors. eta vs tors. theta energy: -13.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -264.060249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.060249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.060249 (E_RNA) where: Base-Base interactions energy: -133.004 where: short stacking energy: -63.620 Base-Backbone interact. energy: -0.176 local terms energy: -130.879524 where: bonds (distance) C4'-P energy: -31.061 bonds (distance) P-C4' energy: -45.511 flat angles C4'-P-C4' energy: -36.138 flat angles P-C4'-P energy: -17.604 tors. eta vs tors. theta energy: -0.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -832.372964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.372964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.372964 (E_RNA) where: Base-Base interactions energy: -557.103 where: short stacking energy: -256.710 Base-Backbone interact. energy: -0.806 local terms energy: -274.464678 where: bonds (distance) C4'-P energy: -51.319 bonds (distance) P-C4' energy: -46.085 flat angles C4'-P-C4' energy: -50.690 flat angles P-C4'-P energy: -46.509 tors. eta vs tors. theta energy: -79.862 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: 8 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -821.438947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.438947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.438947 (E_RNA) where: Base-Base interactions energy: -564.095 where: short stacking energy: -231.658 Base-Backbone interact. energy: 1.070 local terms energy: -258.414263 where: bonds (distance) C4'-P energy: -45.272 bonds (distance) P-C4' energy: -58.276 flat angles C4'-P-C4' energy: -57.297 flat angles P-C4'-P energy: -33.353 tors. eta vs tors. theta energy: -64.216 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: 7 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -726.415989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.415989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.415989 (E_RNA) where: Base-Base interactions energy: -490.988 where: short stacking energy: -195.658 Base-Backbone interact. energy: -1.350 local terms energy: -234.078354 where: bonds (distance) C4'-P energy: -51.458 bonds (distance) P-C4' energy: -56.067 flat angles C4'-P-C4' energy: -47.745 flat angles P-C4'-P energy: -28.248 tors. eta vs tors. theta energy: -50.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -729.614707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.614707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.614707 (E_RNA) where: Base-Base interactions energy: -484.790 where: short stacking energy: -216.110 Base-Backbone interact. energy: -0.597 local terms energy: -244.228146 where: bonds (distance) C4'-P energy: -49.214 bonds (distance) P-C4' energy: -55.981 flat angles C4'-P-C4' energy: -44.709 flat angles P-C4'-P energy: -36.870 tors. eta vs tors. theta energy: -57.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -760.395029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.395029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.395029 (E_RNA) where: Base-Base interactions energy: -513.937 where: short stacking energy: -230.092 Base-Backbone interact. energy: -1.198 local terms energy: -245.260098 where: bonds (distance) C4'-P energy: -40.393 bonds (distance) P-C4' energy: -51.267 flat angles C4'-P-C4' energy: -49.024 flat angles P-C4'-P energy: -32.419 tors. eta vs tors. theta energy: -72.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -675.843186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.843186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.843186 (E_RNA) where: Base-Base interactions energy: -452.024 where: short stacking energy: -206.612 Base-Backbone interact. energy: -0.982 local terms energy: -222.837526 where: bonds (distance) C4'-P energy: -39.166 bonds (distance) P-C4' energy: -49.628 flat angles C4'-P-C4' energy: -44.780 flat angles P-C4'-P energy: -33.937 tors. eta vs tors. theta energy: -55.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -550.685196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.685196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.685196 (E_RNA) where: Base-Base interactions energy: -360.592 where: short stacking energy: -160.035 Base-Backbone interact. energy: -1.101 local terms energy: -188.992123 where: bonds (distance) C4'-P energy: -37.600 bonds (distance) P-C4' energy: -41.163 flat angles C4'-P-C4' energy: -39.369 flat angles P-C4'-P energy: -30.237 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: 8, replica: 2 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -382.602557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.602557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.602557 (E_RNA) where: Base-Base interactions energy: -212.234 where: short stacking energy: -115.558 Base-Backbone interact. energy: -1.539 local terms energy: -168.829833 where: bonds (distance) C4'-P energy: -35.458 bonds (distance) P-C4' energy: -41.108 flat angles C4'-P-C4' energy: -51.916 flat angles P-C4'-P energy: -25.880 tors. eta vs tors. theta energy: -14.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -296.736435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.736435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.736435 (E_RNA) where: Base-Base interactions energy: -151.902 where: short stacking energy: -92.954 Base-Backbone interact. energy: -0.709 local terms energy: -144.125132 where: bonds (distance) C4'-P energy: -27.260 bonds (distance) P-C4' energy: -56.965 flat angles C4'-P-C4' energy: -25.533 flat angles P-C4'-P energy: -23.769 tors. eta vs tors. theta energy: -10.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -261.375427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.375427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.375427 (E_RNA) where: Base-Base interactions energy: -131.988 where: short stacking energy: -95.631 Base-Backbone interact. energy: -0.394 local terms energy: -128.993818 where: bonds (distance) C4'-P energy: -33.808 bonds (distance) P-C4' energy: -30.823 flat angles C4'-P-C4' energy: -29.976 flat angles P-C4'-P energy: -27.877 tors. eta vs tors. theta energy: -6.509 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: 6 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -833.277371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.277371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.277371 (E_RNA) where: Base-Base interactions energy: -554.008 where: short stacking energy: -258.670 Base-Backbone interact. energy: -0.035 local terms energy: -279.234301 where: bonds (distance) C4'-P energy: -43.849 bonds (distance) P-C4' energy: -54.309 flat angles C4'-P-C4' energy: -58.663 flat angles P-C4'-P energy: -36.101 tors. eta vs tors. theta energy: -86.311 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: 8 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -820.232245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.232245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.232245 (E_RNA) where: Base-Base interactions energy: -563.199 where: short stacking energy: -246.615 Base-Backbone interact. energy: -1.299 local terms energy: -255.733735 where: bonds (distance) C4'-P energy: -55.084 bonds (distance) P-C4' energy: -50.903 flat angles C4'-P-C4' energy: -49.185 flat angles P-C4'-P energy: -34.539 tors. eta vs tors. theta energy: -66.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -769.601007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.601007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.601007 (E_RNA) where: Base-Base interactions energy: -531.011 where: short stacking energy: -230.339 Base-Backbone interact. energy: -0.372 local terms energy: -238.218583 where: bonds (distance) C4'-P energy: -40.788 bonds (distance) P-C4' energy: -53.163 flat angles C4'-P-C4' energy: -52.382 flat angles P-C4'-P energy: -32.564 tors. eta vs tors. theta energy: -59.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -726.870470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.870470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.870470 (E_RNA) where: Base-Base interactions energy: -493.537 where: short stacking energy: -187.641 Base-Backbone interact. energy: -1.258 local terms energy: -232.075456 where: bonds (distance) C4'-P energy: -48.392 bonds (distance) P-C4' energy: -46.507 flat angles C4'-P-C4' energy: -53.318 flat angles P-C4'-P energy: -31.775 tors. eta vs tors. theta energy: -52.084 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: 5 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -752.136029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.136029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.136029 (E_RNA) where: Base-Base interactions energy: -503.399 where: short stacking energy: -245.256 Base-Backbone interact. energy: 0.599 local terms energy: -249.335174 where: bonds (distance) C4'-P energy: -46.030 bonds (distance) P-C4' energy: -45.053 flat angles C4'-P-C4' energy: -58.687 flat angles P-C4'-P energy: -30.570 tors. eta vs tors. theta energy: -68.994 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: 100 Temperature: 1.150000 Total energy: -686.630526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.630526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.630526 (E_RNA) where: Base-Base interactions energy: -461.569 where: short stacking energy: -184.493 Base-Backbone interact. energy: -1.045 local terms energy: -224.016806 where: bonds (distance) C4'-P energy: -41.338 bonds (distance) P-C4' energy: -37.699 flat angles C4'-P-C4' energy: -54.064 flat angles P-C4'-P energy: -39.476 tors. eta vs tors. theta energy: -51.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -556.920276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.920276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.920276 (E_RNA) where: Base-Base interactions energy: -348.169 where: short stacking energy: -155.883 Base-Backbone interact. energy: -1.379 local terms energy: -207.372499 where: bonds (distance) C4'-P energy: -43.059 bonds (distance) P-C4' energy: -43.977 flat angles C4'-P-C4' energy: -50.223 flat angles P-C4'-P energy: -30.949 tors. eta vs tors. theta energy: -39.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -455.217279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.217279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.217279 (E_RNA) where: Base-Base interactions energy: -270.111 where: short stacking energy: -129.992 Base-Backbone interact. energy: -1.308 local terms energy: -183.798646 where: bonds (distance) C4'-P energy: -46.948 bonds (distance) P-C4' energy: -47.551 flat angles C4'-P-C4' energy: -37.387 flat angles P-C4'-P energy: -29.244 tors. eta vs tors. theta energy: -22.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -243.875768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.875768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.875768 (E_RNA) where: Base-Base interactions energy: -80.937 where: short stacking energy: -68.954 Base-Backbone interact. energy: -0.133 local terms energy: -162.806232 where: bonds (distance) C4'-P energy: -42.929 bonds (distance) P-C4' energy: -42.986 flat angles C4'-P-C4' energy: -45.409 flat angles P-C4'-P energy: -26.386 tors. eta vs tors. theta energy: -5.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -312.059679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.059679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.059679 (E_RNA) where: Base-Base interactions energy: -146.188 where: short stacking energy: -104.661 Base-Backbone interact. energy: -0.286 local terms energy: -165.585767 where: bonds (distance) C4'-P energy: -39.140 bonds (distance) P-C4' energy: -51.066 flat angles C4'-P-C4' energy: -26.906 flat angles P-C4'-P energy: -23.581 tors. eta vs tors. theta energy: -24.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -847.037266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.037266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.037266 (E_RNA) where: Base-Base interactions energy: -573.078 where: short stacking energy: -240.617 Base-Backbone interact. energy: -0.677 local terms energy: -273.282962 where: bonds (distance) C4'-P energy: -48.910 bonds (distance) P-C4' energy: -54.723 flat angles C4'-P-C4' energy: -56.312 flat angles P-C4'-P energy: -42.462 tors. eta vs tors. theta energy: -70.875 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: 2, replica: 8 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -824.181711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.181711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.181711 (E_RNA) where: Base-Base interactions energy: -564.557 where: short stacking energy: -249.219 Base-Backbone interact. energy: -2.098 local terms energy: -257.527471 where: bonds (distance) C4'-P energy: -47.350 bonds (distance) P-C4' energy: -51.850 flat angles C4'-P-C4' energy: -53.741 flat angles P-C4'-P energy: -37.425 tors. eta vs tors. theta energy: -67.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -770.114235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.114235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.114235 (E_RNA) where: Base-Base interactions energy: -519.125 where: short stacking energy: -232.926 Base-Backbone interact. energy: 0.244 local terms energy: -251.233801 where: bonds (distance) C4'-P energy: -40.275 bonds (distance) P-C4' energy: -49.005 flat angles C4'-P-C4' energy: -56.101 flat angles P-C4'-P energy: -35.444 tors. eta vs tors. theta energy: -70.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -745.717423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.717423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.717423 (E_RNA) where: Base-Base interactions energy: -497.477 where: short stacking energy: -239.250 Base-Backbone interact. energy: -1.064 local terms energy: -247.176648 where: bonds (distance) C4'-P energy: -38.279 bonds (distance) P-C4' energy: -55.677 flat angles C4'-P-C4' energy: -49.781 flat angles P-C4'-P energy: -29.964 tors. eta vs tors. theta energy: -73.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -692.741981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.741981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.741981 (E_RNA) where: Base-Base interactions energy: -485.216 where: short stacking energy: -185.071 Base-Backbone interact. energy: -0.231 local terms energy: -207.294738 where: bonds (distance) C4'-P energy: -40.460 bonds (distance) P-C4' energy: -46.015 flat angles C4'-P-C4' energy: -41.812 flat angles P-C4'-P energy: -30.214 tors. eta vs tors. theta energy: -48.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -655.334056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.334056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.334056 (E_RNA) where: Base-Base interactions energy: -430.487 where: short stacking energy: -164.361 Base-Backbone interact. energy: -0.067 local terms energy: -224.779353 where: bonds (distance) C4'-P energy: -40.979 bonds (distance) P-C4' energy: -49.763 flat angles C4'-P-C4' energy: -54.482 flat angles P-C4'-P energy: -40.987 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: 7, replica: 9 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -568.138365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.138365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.138365 (E_RNA) where: Base-Base interactions energy: -380.387 where: short stacking energy: -181.222 Base-Backbone interact. energy: -1.503 local terms energy: -186.248270 where: bonds (distance) C4'-P energy: -39.162 bonds (distance) P-C4' energy: -37.502 flat angles C4'-P-C4' energy: -36.969 flat angles P-C4'-P energy: -30.851 tors. eta vs tors. theta energy: -41.764 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: 2 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -462.944785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.944785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.944785 (E_RNA) where: Base-Base interactions energy: -268.151 where: short stacking energy: -125.819 Base-Backbone interact. energy: 0.123 local terms energy: -194.916986 where: bonds (distance) C4'-P energy: -40.206 bonds (distance) P-C4' energy: -48.777 flat angles C4'-P-C4' energy: -52.834 flat angles P-C4'-P energy: -31.470 tors. eta vs tors. theta energy: -21.631 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: 4 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -246.378385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.378385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.378385 (E_RNA) where: Base-Base interactions energy: -99.122 where: short stacking energy: -80.744 Base-Backbone interact. energy: -0.573 local terms energy: -146.683879 where: bonds (distance) C4'-P energy: -44.600 bonds (distance) P-C4' energy: -38.040 flat angles C4'-P-C4' energy: -31.559 flat angles P-C4'-P energy: -26.234 tors. eta vs tors. theta energy: -6.251 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: 10 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -278.075531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.075531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.075531 (E_RNA) where: Base-Base interactions energy: -131.262 where: short stacking energy: -73.334 Base-Backbone interact. energy: -0.404 local terms energy: -146.409993 where: bonds (distance) C4'-P energy: -50.568 bonds (distance) P-C4' energy: -44.905 flat angles C4'-P-C4' energy: -37.851 flat angles P-C4'-P energy: -27.053 tors. eta vs tors. theta energy: 13.967 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: 8 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -848.565311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.565311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.565311 (E_RNA) where: Base-Base interactions energy: -589.268 where: short stacking energy: -244.952 Base-Backbone interact. energy: -1.178 local terms energy: -258.119699 where: bonds (distance) C4'-P energy: -43.382 bonds (distance) P-C4' energy: -55.478 flat angles C4'-P-C4' energy: -58.106 flat angles P-C4'-P energy: -38.074 tors. eta vs tors. theta energy: -63.080 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: 6 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -824.475386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.475386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.475386 (E_RNA) where: Base-Base interactions energy: -541.768 where: short stacking energy: -255.646 Base-Backbone interact. energy: -0.238 local terms energy: -282.469801 where: bonds (distance) C4'-P energy: -50.401 bonds (distance) P-C4' energy: -57.846 flat angles C4'-P-C4' energy: -51.467 flat angles P-C4'-P energy: -43.380 tors. eta vs tors. theta energy: -79.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -791.116679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.116679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.116679 (E_RNA) where: Base-Base interactions energy: -527.330 where: short stacking energy: -234.608 Base-Backbone interact. energy: -0.094 local terms energy: -263.692044 where: bonds (distance) C4'-P energy: -48.894 bonds (distance) P-C4' energy: -53.919 flat angles C4'-P-C4' energy: -57.204 flat angles P-C4'-P energy: -36.850 tors. eta vs tors. theta energy: -66.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -732.112532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.112532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.112532 (E_RNA) where: Base-Base interactions energy: -480.880 where: short stacking energy: -221.565 Base-Backbone interact. energy: -0.055 local terms energy: -251.177131 where: bonds (distance) C4'-P energy: -38.261 bonds (distance) P-C4' energy: -55.353 flat angles C4'-P-C4' energy: -56.375 flat angles P-C4'-P energy: -31.461 tors. eta vs tors. theta energy: -69.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -714.775948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.775948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.775948 (E_RNA) where: Base-Base interactions energy: -489.071 where: short stacking energy: -207.459 Base-Backbone interact. energy: 1.268 local terms energy: -226.973441 where: bonds (distance) C4'-P energy: -46.277 bonds (distance) P-C4' energy: -46.816 flat angles C4'-P-C4' energy: -48.273 flat angles P-C4'-P energy: -30.427 tors. eta vs tors. theta energy: -55.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -697.554955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.554955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.554955 (E_RNA) where: Base-Base interactions energy: -476.372 where: short stacking energy: -215.225 Base-Backbone interact. energy: -0.822 local terms energy: -220.360083 where: bonds (distance) C4'-P energy: -40.744 bonds (distance) P-C4' energy: -36.674 flat angles C4'-P-C4' energy: -53.481 flat angles P-C4'-P energy: -32.418 tors. eta vs tors. theta energy: -57.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -552.238674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.238674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.238674 (E_RNA) where: Base-Base interactions energy: -346.643 where: short stacking energy: -171.156 Base-Backbone interact. energy: -1.146 local terms energy: -204.449667 where: bonds (distance) C4'-P energy: -31.120 bonds (distance) P-C4' energy: -46.659 flat angles C4'-P-C4' energy: -46.347 flat angles P-C4'-P energy: -34.761 tors. eta vs tors. theta energy: -45.562 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: 8, replica: 2 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -493.910461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.910461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.910461 (E_RNA) where: Base-Base interactions energy: -293.203 where: short stacking energy: -157.037 Base-Backbone interact. energy: -2.512 local terms energy: -198.196248 where: bonds (distance) C4'-P energy: -33.276 bonds (distance) P-C4' energy: -51.149 flat angles C4'-P-C4' energy: -50.673 flat angles P-C4'-P energy: -29.021 tors. eta vs tors. theta energy: -34.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -279.274825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.274825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.274825 (E_RNA) where: Base-Base interactions energy: -138.369 where: short stacking energy: -90.882 Base-Backbone interact. energy: -1.953 local terms energy: -138.952502 where: bonds (distance) C4'-P energy: -40.428 bonds (distance) P-C4' energy: -40.565 flat angles C4'-P-C4' energy: -32.817 flat angles P-C4'-P energy: -25.340 tors. eta vs tors. theta energy: 0.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -237.822951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.822951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.822951 (E_RNA) where: Base-Base interactions energy: -86.112 where: short stacking energy: -79.515 Base-Backbone interact. energy: -0.604 local terms energy: -151.106308 where: bonds (distance) C4'-P energy: -44.089 bonds (distance) P-C4' energy: -43.500 flat angles C4'-P-C4' energy: -42.106 flat angles P-C4'-P energy: -25.111 tors. eta vs tors. theta energy: 3.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -846.549902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.549902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.549902 (E_RNA) where: Base-Base interactions energy: -580.397 where: short stacking energy: -249.268 Base-Backbone interact. energy: -0.698 local terms energy: -265.454534 where: bonds (distance) C4'-P energy: -52.314 bonds (distance) P-C4' energy: -54.171 flat angles C4'-P-C4' energy: -56.185 flat angles P-C4'-P energy: -42.861 tors. eta vs tors. theta energy: -59.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -809.130549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.130549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.130549 (E_RNA) where: Base-Base interactions energy: -538.600 where: short stacking energy: -237.048 Base-Backbone interact. energy: -1.020 local terms energy: -269.510093 where: bonds (distance) C4'-P energy: -50.946 bonds (distance) P-C4' energy: -55.803 flat angles C4'-P-C4' energy: -54.521 flat angles P-C4'-P energy: -37.600 tors. eta vs tors. theta energy: -70.640 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: 1 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -781.021105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.021105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.021105 (E_RNA) where: Base-Base interactions energy: -514.791 where: short stacking energy: -230.028 Base-Backbone interact. energy: -2.829 local terms energy: -263.400875 where: bonds (distance) C4'-P energy: -51.544 bonds (distance) P-C4' energy: -52.115 flat angles C4'-P-C4' energy: -52.207 flat angles P-C4'-P energy: -41.692 tors. eta vs tors. theta energy: -65.843 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: 7 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -739.100595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.100595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.100595 (E_RNA) where: Base-Base interactions energy: -505.470 where: short stacking energy: -221.907 Base-Backbone interact. energy: -0.806 local terms energy: -232.824634 where: bonds (distance) C4'-P energy: -46.014 bonds (distance) P-C4' energy: -44.824 flat angles C4'-P-C4' energy: -50.784 flat angles P-C4'-P energy: -30.051 tors. eta vs tors. theta energy: -61.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -694.471316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.471316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.471316 (E_RNA) where: Base-Base interactions energy: -450.977 where: short stacking energy: -211.374 Base-Backbone interact. energy: -0.470 local terms energy: -243.024447 where: bonds (distance) C4'-P energy: -50.216 bonds (distance) P-C4' energy: -48.127 flat angles C4'-P-C4' energy: -54.470 flat angles P-C4'-P energy: -39.994 tors. eta vs tors. theta energy: -50.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -694.241762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.241762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.241762 (E_RNA) where: Base-Base interactions energy: -467.721 where: short stacking energy: -195.923 Base-Backbone interact. energy: -2.946 local terms energy: -223.574732 where: bonds (distance) C4'-P energy: -45.108 bonds (distance) P-C4' energy: -47.299 flat angles C4'-P-C4' energy: -49.694 flat angles P-C4'-P energy: -30.679 tors. eta vs tors. theta energy: -50.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -532.565932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.565932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.565932 (E_RNA) where: Base-Base interactions energy: -326.336 where: short stacking energy: -161.042 Base-Backbone interact. energy: -0.444 local terms energy: -205.786595 where: bonds (distance) C4'-P energy: -49.415 bonds (distance) P-C4' energy: -45.323 flat angles C4'-P-C4' energy: -44.633 flat angles P-C4'-P energy: -32.509 tors. eta vs tors. theta energy: -33.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -482.211633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.211633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.211633 (E_RNA) where: Base-Base interactions energy: -301.794 where: short stacking energy: -140.763 Base-Backbone interact. energy: -1.619 local terms energy: -178.798663 where: bonds (distance) C4'-P energy: -40.978 bonds (distance) P-C4' energy: -43.581 flat angles C4'-P-C4' energy: -42.350 flat angles P-C4'-P energy: -30.623 tors. eta vs tors. theta energy: -21.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -269.574225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.574225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.574225 (E_RNA) where: Base-Base interactions energy: -104.135 where: short stacking energy: -63.634 Base-Backbone interact. energy: -0.481 local terms energy: -164.958375 where: bonds (distance) C4'-P energy: -31.042 bonds (distance) P-C4' energy: -56.416 flat angles C4'-P-C4' energy: -43.624 flat angles P-C4'-P energy: -27.258 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: 4 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -207.098305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.098305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.098305 (E_RNA) where: Base-Base interactions energy: -68.237 where: short stacking energy: -62.268 Base-Backbone interact. energy: 1.834 local terms energy: -140.695728 where: bonds (distance) C4'-P energy: -40.847 bonds (distance) P-C4' energy: -47.922 flat angles C4'-P-C4' energy: -33.552 flat angles P-C4'-P energy: -24.038 tors. eta vs tors. theta energy: 5.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -854.913625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.913625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.913625 (E_RNA) where: Base-Base interactions energy: -587.748 where: short stacking energy: -242.548 Base-Backbone interact. energy: -3.105 local terms energy: -264.061290 where: bonds (distance) C4'-P energy: -52.901 bonds (distance) P-C4' energy: -51.588 flat angles C4'-P-C4' energy: -55.014 flat angles P-C4'-P energy: -38.173 tors. eta vs tors. theta energy: -66.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -822.535859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.535859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.535859 (E_RNA) where: Base-Base interactions energy: -557.265 where: short stacking energy: -246.924 Base-Backbone interact. energy: -0.798 local terms energy: -264.473173 where: bonds (distance) C4'-P energy: -49.224 bonds (distance) P-C4' energy: -46.937 flat angles C4'-P-C4' energy: -57.153 flat angles P-C4'-P energy: -36.057 tors. eta vs tors. theta energy: -75.102 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: 3, replica: 1 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -811.714600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.714600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.714600 (E_RNA) where: Base-Base interactions energy: -533.368 where: short stacking energy: -251.046 Base-Backbone interact. energy: 0.842 local terms energy: -279.188961 where: bonds (distance) C4'-P energy: -49.449 bonds (distance) P-C4' energy: -58.753 flat angles C4'-P-C4' energy: -50.482 flat angles P-C4'-P energy: -44.553 tors. eta vs tors. theta energy: -75.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -731.876929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.876929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.876929 (E_RNA) where: Base-Base interactions energy: -500.610 where: short stacking energy: -204.294 Base-Backbone interact. energy: 1.794 local terms energy: -233.060371 where: bonds (distance) C4'-P energy: -48.782 bonds (distance) P-C4' energy: -56.028 flat angles C4'-P-C4' energy: -51.310 flat angles P-C4'-P energy: -32.832 tors. eta vs tors. theta energy: -44.109 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: 3 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -733.513786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.513786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.513786 (E_RNA) where: Base-Base interactions energy: -496.965 where: short stacking energy: -223.721 Base-Backbone interact. energy: 0.286 local terms energy: -236.834812 where: bonds (distance) C4'-P energy: -42.184 bonds (distance) P-C4' energy: -46.041 flat angles C4'-P-C4' energy: -48.117 flat angles P-C4'-P energy: -32.417 tors. eta vs tors. theta energy: -68.076 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: 104 Temperature: 1.150000 Total energy: -694.422606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.422606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.422606 (E_RNA) where: Base-Base interactions energy: -449.502 where: short stacking energy: -209.742 Base-Backbone interact. energy: -1.759 local terms energy: -243.161821 where: bonds (distance) C4'-P energy: -41.822 bonds (distance) P-C4' energy: -47.018 flat angles C4'-P-C4' energy: -49.463 flat angles P-C4'-P energy: -37.927 tors. eta vs tors. theta energy: -66.932 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: 7, replica: 9 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -566.717123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.717123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.717123 (E_RNA) where: Base-Base interactions energy: -355.479 where: short stacking energy: -180.409 Base-Backbone interact. energy: -0.716 local terms energy: -210.522066 where: bonds (distance) C4'-P energy: -42.069 bonds (distance) P-C4' energy: -43.781 flat angles C4'-P-C4' energy: -48.297 flat angles P-C4'-P energy: -26.223 tors. eta vs tors. theta energy: -50.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -450.628541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.628541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.628541 (E_RNA) where: Base-Base interactions energy: -267.398 where: short stacking energy: -139.452 Base-Backbone interact. energy: -2.021 local terms energy: -181.209697 where: bonds (distance) C4'-P energy: -48.324 bonds (distance) P-C4' energy: -40.544 flat angles C4'-P-C4' energy: -39.282 flat angles P-C4'-P energy: -30.449 tors. eta vs tors. theta energy: -22.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -289.537606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.537606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.537606 (E_RNA) where: Base-Base interactions energy: -123.537 where: short stacking energy: -88.652 Base-Backbone interact. energy: -1.185 local terms energy: -164.815772 where: bonds (distance) C4'-P energy: -46.407 bonds (distance) P-C4' energy: -47.911 flat angles C4'-P-C4' energy: -36.730 flat angles P-C4'-P energy: -19.769 tors. eta vs tors. theta energy: -13.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -226.987765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.987765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.987765 (E_RNA) where: Base-Base interactions energy: -71.414 where: short stacking energy: -60.961 Base-Backbone interact. energy: -1.821 local terms energy: -153.752307 where: bonds (distance) C4'-P energy: -35.671 bonds (distance) P-C4' energy: -50.311 flat angles C4'-P-C4' energy: -43.502 flat angles P-C4'-P energy: -27.611 tors. eta vs tors. theta energy: 3.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -855.146510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.146510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.146510 (E_RNA) where: Base-Base interactions energy: -591.140 where: short stacking energy: -245.913 Base-Backbone interact. energy: -1.104 local terms energy: -262.903132 where: bonds (distance) C4'-P energy: -52.703 bonds (distance) P-C4' energy: -53.195 flat angles C4'-P-C4' energy: -53.970 flat angles P-C4'-P energy: -35.030 tors. eta vs tors. theta energy: -68.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -825.797797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.797797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.797797 (E_RNA) where: Base-Base interactions energy: -554.819 where: short stacking energy: -256.571 Base-Backbone interact. energy: 0.679 local terms energy: -271.657286 where: bonds (distance) C4'-P energy: -45.242 bonds (distance) P-C4' energy: -54.844 flat angles C4'-P-C4' energy: -59.098 flat angles P-C4'-P energy: -36.265 tors. eta vs tors. theta energy: -76.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -805.302905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.302905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.302905 (E_RNA) where: Base-Base interactions energy: -540.604 where: short stacking energy: -230.168 Base-Backbone interact. energy: -0.448 local terms energy: -264.250648 where: bonds (distance) C4'-P energy: -48.984 bonds (distance) P-C4' energy: -54.763 flat angles C4'-P-C4' energy: -50.257 flat angles P-C4'-P energy: -34.353 tors. eta vs tors. theta energy: -75.894 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: 105 Temperature: 1.050000 Total energy: -747.687783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.687783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.687783 (E_RNA) where: Base-Base interactions energy: -509.213 where: short stacking energy: -227.948 Base-Backbone interact. energy: -0.833 local terms energy: -237.641782 where: bonds (distance) C4'-P energy: -42.492 bonds (distance) P-C4' energy: -53.694 flat angles C4'-P-C4' energy: -52.252 flat angles P-C4'-P energy: -28.326 tors. eta vs tors. theta energy: -60.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -712.725736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.725736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.725736 (E_RNA) where: Base-Base interactions energy: -475.968 where: short stacking energy: -197.878 Base-Backbone interact. energy: -0.535 local terms energy: -236.223399 where: bonds (distance) C4'-P energy: -44.897 bonds (distance) P-C4' energy: -51.590 flat angles C4'-P-C4' energy: -50.085 flat angles P-C4'-P energy: -36.832 tors. eta vs tors. theta energy: -52.819 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: 6, replica: 5 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -703.511698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.511698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.511698 (E_RNA) where: Base-Base interactions energy: -468.384 where: short stacking energy: -216.758 Base-Backbone interact. energy: 2.675 local terms energy: -237.802289 where: bonds (distance) C4'-P energy: -51.911 bonds (distance) P-C4' energy: -48.286 flat angles C4'-P-C4' energy: -47.723 flat angles P-C4'-P energy: -31.632 tors. eta vs tors. theta energy: -58.251 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: 9 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -567.334135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.334135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.334135 (E_RNA) where: Base-Base interactions energy: -375.372 where: short stacking energy: -172.986 Base-Backbone interact. energy: -0.092 local terms energy: -191.869788 where: bonds (distance) C4'-P energy: -30.444 bonds (distance) P-C4' energy: -50.781 flat angles C4'-P-C4' energy: -36.438 flat angles P-C4'-P energy: -30.395 tors. eta vs tors. theta energy: -43.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -311.924125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.924125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.924125 (E_RNA) where: Base-Base interactions energy: -146.035 where: short stacking energy: -84.361 Base-Backbone interact. energy: 1.187 local terms energy: -167.076146 where: bonds (distance) C4'-P energy: -42.471 bonds (distance) P-C4' energy: -48.005 flat angles C4'-P-C4' energy: -50.929 flat angles P-C4'-P energy: -19.933 tors. eta vs tors. theta energy: -5.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -391.542292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.542292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.542292 (E_RNA) where: Base-Base interactions energy: -220.932 where: short stacking energy: -111.348 Base-Backbone interact. energy: -0.413 local terms energy: -170.197018 where: bonds (distance) C4'-P energy: -42.505 bonds (distance) P-C4' energy: -43.114 flat angles C4'-P-C4' energy: -41.060 flat angles P-C4'-P energy: -24.182 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: 10, replica: 4 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -203.065808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.065808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.065808 (E_RNA) where: Base-Base interactions energy: -65.536 where: short stacking energy: -53.884 Base-Backbone interact. energy: -1.946 local terms energy: -135.583869 where: bonds (distance) C4'-P energy: -40.520 bonds (distance) P-C4' energy: -42.833 flat angles C4'-P-C4' energy: -36.556 flat angles P-C4'-P energy: -23.718 tors. eta vs tors. theta energy: 8.043 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: 1 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -847.657107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.657107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.657107 (E_RNA) where: Base-Base interactions energy: -560.550 where: short stacking energy: -244.605 Base-Backbone interact. energy: -1.651 local terms energy: -285.455914 where: bonds (distance) C4'-P energy: -56.981 bonds (distance) P-C4' energy: -53.634 flat angles C4'-P-C4' energy: -58.511 flat angles P-C4'-P energy: -41.333 tors. eta vs tors. theta energy: -74.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -844.086642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.086642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.086642 (E_RNA) where: Base-Base interactions energy: -582.356 where: short stacking energy: -241.284 Base-Backbone interact. energy: -1.532 local terms energy: -260.198014 where: bonds (distance) C4'-P energy: -51.081 bonds (distance) P-C4' energy: -47.411 flat angles C4'-P-C4' energy: -53.789 flat angles P-C4'-P energy: -43.054 tors. eta vs tors. theta energy: -64.863 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: 106 Temperature: 1.000000 Total energy: -787.601318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.601318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.601318 (E_RNA) where: Base-Base interactions energy: -528.040 where: short stacking energy: -228.359 Base-Backbone interact. energy: -0.843 local terms energy: -258.718017 where: bonds (distance) C4'-P energy: -50.189 bonds (distance) P-C4' energy: -50.773 flat angles C4'-P-C4' energy: -53.123 flat angles P-C4'-P energy: -35.872 tors. eta vs tors. theta energy: -68.761 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: 4, replica: 3 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -779.328793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.328793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.328793 (E_RNA) where: Base-Base interactions energy: -524.777 where: short stacking energy: -224.862 Base-Backbone interact. energy: -1.499 local terms energy: -253.052222 where: bonds (distance) C4'-P energy: -57.110 bonds (distance) P-C4' energy: -45.606 flat angles C4'-P-C4' energy: -57.452 flat angles P-C4'-P energy: -24.228 tors. eta vs tors. theta energy: -68.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -723.061854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.061854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.061854 (E_RNA) where: Base-Base interactions energy: -496.629 where: short stacking energy: -203.205 Base-Backbone interact. energy: 0.326 local terms energy: -226.759571 where: bonds (distance) C4'-P energy: -44.256 bonds (distance) P-C4' energy: -52.671 flat angles C4'-P-C4' energy: -46.146 flat angles P-C4'-P energy: -32.330 tors. eta vs tors. theta energy: -51.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -620.907512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.907512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.907512 (E_RNA) where: Base-Base interactions energy: -383.038 where: short stacking energy: -190.228 Base-Backbone interact. energy: 0.147 local terms energy: -238.017034 where: bonds (distance) C4'-P energy: -50.385 bonds (distance) P-C4' energy: -47.783 flat angles C4'-P-C4' energy: -46.414 flat angles P-C4'-P energy: -30.221 tors. eta vs tors. theta energy: -63.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -521.350676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.350676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.350676 (E_RNA) where: Base-Base interactions energy: -309.910 where: short stacking energy: -144.306 Base-Backbone interact. energy: -0.702 local terms energy: -210.738606 where: bonds (distance) C4'-P energy: -45.703 bonds (distance) P-C4' energy: -49.844 flat angles C4'-P-C4' energy: -52.222 flat angles P-C4'-P energy: -32.686 tors. eta vs tors. theta energy: -30.282 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: 10 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -299.530826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.530826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.530826 (E_RNA) where: Base-Base interactions energy: -151.645 where: short stacking energy: -86.008 Base-Backbone interact. energy: 0.956 local terms energy: -148.841705 where: bonds (distance) C4'-P energy: -43.602 bonds (distance) P-C4' energy: -50.970 flat angles C4'-P-C4' energy: -29.083 flat angles P-C4'-P energy: -16.609 tors. eta vs tors. theta energy: -8.578 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: 2 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -400.427786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.427786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.427786 (E_RNA) where: Base-Base interactions energy: -216.151 where: short stacking energy: -101.281 Base-Backbone interact. energy: 1.679 local terms energy: -185.956157 where: bonds (distance) C4'-P energy: -42.313 bonds (distance) P-C4' energy: -52.664 flat angles C4'-P-C4' energy: -43.507 flat angles P-C4'-P energy: -29.718 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: 10, replica: 4 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -224.272493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.272493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.272493 (E_RNA) where: Base-Base interactions energy: -87.006 where: short stacking energy: -70.928 Base-Backbone interact. energy: -0.344 local terms energy: -136.922073 where: bonds (distance) C4'-P energy: -46.073 bonds (distance) P-C4' energy: -39.826 flat angles C4'-P-C4' energy: -36.641 flat angles P-C4'-P energy: -21.221 tors. eta vs tors. theta energy: 6.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -851.302885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.302885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.302885 (E_RNA) where: Base-Base interactions energy: -573.753 where: short stacking energy: -275.279 Base-Backbone interact. energy: -1.085 local terms energy: -276.465063 where: bonds (distance) C4'-P energy: -42.637 bonds (distance) P-C4' energy: -53.931 flat angles C4'-P-C4' energy: -57.138 flat angles P-C4'-P energy: -41.301 tors. eta vs tors. theta energy: -81.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -810.089534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.089534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.089534 (E_RNA) where: Base-Base interactions energy: -539.638 where: short stacking energy: -241.527 Base-Backbone interact. energy: -2.283 local terms energy: -268.168631 where: bonds (distance) C4'-P energy: -50.724 bonds (distance) P-C4' energy: -45.359 flat angles C4'-P-C4' energy: -64.454 flat angles P-C4'-P energy: -37.126 tors. eta vs tors. theta energy: -70.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -819.098630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.098630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.098630 (E_RNA) where: Base-Base interactions energy: -549.138 where: short stacking energy: -222.331 Base-Backbone interact. energy: -0.143 local terms energy: -269.817506 where: bonds (distance) C4'-P energy: -50.959 bonds (distance) P-C4' energy: -56.864 flat angles C4'-P-C4' energy: -60.283 flat angles P-C4'-P energy: -40.293 tors. eta vs tors. theta energy: -61.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -777.820798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.820798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.820798 (E_RNA) where: Base-Base interactions energy: -540.193 where: short stacking energy: -230.147 Base-Backbone interact. energy: -1.694 local terms energy: -235.934327 where: bonds (distance) C4'-P energy: -33.362 bonds (distance) P-C4' energy: -46.079 flat angles C4'-P-C4' energy: -57.175 flat angles P-C4'-P energy: -29.826 tors. eta vs tors. theta energy: -69.492 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: 5, replica: 7 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -745.925247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.925247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.925247 (E_RNA) where: Base-Base interactions energy: -495.065 where: short stacking energy: -225.226 Base-Backbone interact. energy: -0.976 local terms energy: -249.884826 where: bonds (distance) C4'-P energy: -40.596 bonds (distance) P-C4' energy: -53.943 flat angles C4'-P-C4' energy: -51.509 flat angles P-C4'-P energy: -41.069 tors. eta vs tors. theta energy: -62.768 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: 5 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -628.432395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.432395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.432395 (E_RNA) where: Base-Base interactions energy: -400.034 where: short stacking energy: -176.443 Base-Backbone interact. energy: -1.286 local terms energy: -227.111939 where: bonds (distance) C4'-P energy: -50.006 bonds (distance) P-C4' energy: -49.786 flat angles C4'-P-C4' energy: -44.695 flat angles P-C4'-P energy: -38.208 tors. eta vs tors. theta energy: -44.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -508.708234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.708234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.708234 (E_RNA) where: Base-Base interactions energy: -324.384 where: short stacking energy: -158.485 Base-Backbone interact. energy: 3.587 local terms energy: -187.910919 where: bonds (distance) C4'-P energy: -50.156 bonds (distance) P-C4' energy: -47.630 flat angles C4'-P-C4' energy: -45.174 flat angles P-C4'-P energy: -13.222 tors. eta vs tors. theta energy: -31.729 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: 8, replica: 10 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -309.499610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.499610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.499610 (E_RNA) where: Base-Base interactions energy: -163.966 where: short stacking energy: -81.321 Base-Backbone interact. energy: 0.532 local terms energy: -146.065952 where: bonds (distance) C4'-P energy: -41.537 bonds (distance) P-C4' energy: -46.638 flat angles C4'-P-C4' energy: -33.332 flat angles P-C4'-P energy: -25.482 tors. eta vs tors. theta energy: 0.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -343.691551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.691551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.691551 (E_RNA) where: Base-Base interactions energy: -189.038 where: short stacking energy: -108.381 Base-Backbone interact. energy: -1.005 local terms energy: -153.648270 where: bonds (distance) C4'-P energy: -36.810 bonds (distance) P-C4' energy: -37.381 flat angles C4'-P-C4' energy: -45.748 flat angles P-C4'-P energy: -20.907 tors. eta vs tors. theta energy: -12.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -250.554402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.554402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.554402 (E_RNA) where: Base-Base interactions energy: -123.910 where: short stacking energy: -83.660 Base-Backbone interact. energy: -1.247 local terms energy: -125.397443 where: bonds (distance) C4'-P energy: -38.320 bonds (distance) P-C4' energy: -40.924 flat angles C4'-P-C4' energy: -31.689 flat angles P-C4'-P energy: -21.252 tors. eta vs tors. theta energy: 6.787 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: 1, replica: 1 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -854.855150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.855150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.855150 (E_RNA) where: Base-Base interactions energy: -582.097 where: short stacking energy: -266.127 Base-Backbone interact. energy: -0.544 local terms energy: -272.214744 where: bonds (distance) C4'-P energy: -50.641 bonds (distance) P-C4' energy: -51.422 flat angles C4'-P-C4' energy: -58.919 flat angles P-C4'-P energy: -35.358 tors. eta vs tors. theta energy: -75.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -840.175077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.175077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.175077 (E_RNA) where: Base-Base interactions energy: -558.150 where: short stacking energy: -261.107 Base-Backbone interact. energy: -0.934 local terms energy: -281.090839 where: bonds (distance) C4'-P energy: -55.189 bonds (distance) P-C4' energy: -46.730 flat angles C4'-P-C4' energy: -57.100 flat angles P-C4'-P energy: -41.074 tors. eta vs tors. theta energy: -80.998 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: 8 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -808.539709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.539709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.539709 (E_RNA) where: Base-Base interactions energy: -557.551 where: short stacking energy: -242.838 Base-Backbone interact. energy: -0.463 local terms energy: -250.525327 where: bonds (distance) C4'-P energy: -46.908 bonds (distance) P-C4' energy: -47.320 flat angles C4'-P-C4' energy: -55.510 flat angles P-C4'-P energy: -36.489 tors. eta vs tors. theta energy: -64.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -769.305255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.305255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.305255 (E_RNA) where: Base-Base interactions energy: -525.441 where: short stacking energy: -237.590 Base-Backbone interact. energy: -0.315 local terms energy: -243.549466 where: bonds (distance) C4'-P energy: -40.826 bonds (distance) P-C4' energy: -49.783 flat angles C4'-P-C4' energy: -54.889 flat angles P-C4'-P energy: -27.680 tors. eta vs tors. theta energy: -70.371 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: 7 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -672.206569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.206569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.206569 (E_RNA) where: Base-Base interactions energy: -444.306 where: short stacking energy: -188.868 Base-Backbone interact. energy: 0.367 local terms energy: -228.268303 where: bonds (distance) C4'-P energy: -42.626 bonds (distance) P-C4' energy: -44.570 flat angles C4'-P-C4' energy: -55.268 flat angles P-C4'-P energy: -36.091 tors. eta vs tors. theta energy: -49.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -647.766750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.766750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.766750 (E_RNA) where: Base-Base interactions energy: -409.025 where: short stacking energy: -207.534 Base-Backbone interact. energy: -0.467 local terms energy: -238.274608 where: bonds (distance) C4'-P energy: -46.083 bonds (distance) P-C4' energy: -49.363 flat angles C4'-P-C4' energy: -53.472 flat angles P-C4'-P energy: -31.252 tors. eta vs tors. theta energy: -58.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -581.075273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.075273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.075273 (E_RNA) where: Base-Base interactions energy: -363.559 where: short stacking energy: -171.759 Base-Backbone interact. energy: -1.093 local terms energy: -216.422952 where: bonds (distance) C4'-P energy: -45.707 bonds (distance) P-C4' energy: -43.806 flat angles C4'-P-C4' energy: -48.071 flat angles P-C4'-P energy: -37.732 tors. eta vs tors. theta energy: -41.107 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: 108 Temperature: 1.250000 Total energy: -300.070692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.070692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.070692 (E_RNA) where: Base-Base interactions energy: -135.232 where: short stacking energy: -89.184 Base-Backbone interact. energy: -0.774 local terms energy: -164.064926 where: bonds (distance) C4'-P energy: -45.992 bonds (distance) P-C4' energy: -44.188 flat angles C4'-P-C4' energy: -35.250 flat angles P-C4'-P energy: -26.534 tors. eta vs tors. theta energy: -12.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -348.630598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.630598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.630598 (E_RNA) where: Base-Base interactions energy: -193.361 where: short stacking energy: -108.366 Base-Backbone interact. energy: -1.439 local terms energy: -153.830658 where: bonds (distance) C4'-P energy: -46.212 bonds (distance) P-C4' energy: -47.960 flat angles C4'-P-C4' energy: -36.721 flat angles P-C4'-P energy: -22.609 tors. eta vs tors. theta energy: -0.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -284.036252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.036252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.036252 (E_RNA) where: Base-Base interactions energy: -146.005 where: short stacking energy: -81.445 Base-Backbone interact. energy: 2.127 local terms energy: -140.158142 where: bonds (distance) C4'-P energy: -44.898 bonds (distance) P-C4' energy: -40.012 flat angles C4'-P-C4' energy: -35.865 flat angles P-C4'-P energy: -28.279 tors. eta vs tors. theta energy: 8.896 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: 1 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -834.559860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.559860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.559860 (E_RNA) where: Base-Base interactions energy: -556.627 where: short stacking energy: -248.023 Base-Backbone interact. energy: 2.337 local terms energy: -280.269778 where: bonds (distance) C4'-P energy: -56.522 bonds (distance) P-C4' energy: -57.541 flat angles C4'-P-C4' energy: -56.792 flat angles P-C4'-P energy: -36.932 tors. eta vs tors. theta energy: -72.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -819.239352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.239352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.239352 (E_RNA) where: Base-Base interactions energy: -563.564 where: short stacking energy: -225.636 Base-Backbone interact. energy: -1.054 local terms energy: -254.621160 where: bonds (distance) C4'-P energy: -49.953 bonds (distance) P-C4' energy: -45.914 flat angles C4'-P-C4' energy: -56.027 flat angles P-C4'-P energy: -36.537 tors. eta vs tors. theta energy: -66.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -781.773756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.773756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.773756 (E_RNA) where: Base-Base interactions energy: -524.717 where: short stacking energy: -226.414 Base-Backbone interact. energy: -1.072 local terms energy: -255.984657 where: bonds (distance) C4'-P energy: -47.740 bonds (distance) P-C4' energy: -44.397 flat angles C4'-P-C4' energy: -55.828 flat angles P-C4'-P energy: -42.140 tors. eta vs tors. theta energy: -65.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -763.787519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.787519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.787519 (E_RNA) where: Base-Base interactions energy: -516.322 where: short stacking energy: -218.579 Base-Backbone interact. energy: -0.880 local terms energy: -246.585255 where: bonds (distance) C4'-P energy: -47.723 bonds (distance) P-C4' energy: -50.133 flat angles C4'-P-C4' energy: -54.184 flat angles P-C4'-P energy: -30.473 tors. eta vs tors. theta energy: -64.072 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: 7 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -657.196934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.196934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.196934 (E_RNA) where: Base-Base interactions energy: -439.163 where: short stacking energy: -198.195 Base-Backbone interact. energy: -0.794 local terms energy: -217.239080 where: bonds (distance) C4'-P energy: -45.404 bonds (distance) P-C4' energy: -43.566 flat angles C4'-P-C4' energy: -49.750 flat angles P-C4'-P energy: -27.993 tors. eta vs tors. theta energy: -50.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -628.056261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.056261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.056261 (E_RNA) where: Base-Base interactions energy: -404.557 where: short stacking energy: -185.226 Base-Backbone interact. energy: 0.603 local terms energy: -224.102181 where: bonds (distance) C4'-P energy: -52.972 bonds (distance) P-C4' energy: -53.456 flat angles C4'-P-C4' energy: -44.589 flat angles P-C4'-P energy: -19.637 tors. eta vs tors. theta energy: -53.447 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: 9 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -543.425687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.425687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.425687 (E_RNA) where: Base-Base interactions energy: -357.366 where: short stacking energy: -152.263 Base-Backbone interact. energy: -0.409 local terms energy: -185.650629 where: bonds (distance) C4'-P energy: -42.471 bonds (distance) P-C4' energy: -38.590 flat angles C4'-P-C4' energy: -44.861 flat angles P-C4'-P energy: -26.919 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: 8, replica: 2 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -290.919675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.919675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.919675 (E_RNA) where: Base-Base interactions energy: -134.408 where: short stacking energy: -71.458 Base-Backbone interact. energy: -1.420 local terms energy: -155.091043 where: bonds (distance) C4'-P energy: -45.295 bonds (distance) P-C4' energy: -53.794 flat angles C4'-P-C4' energy: -34.171 flat angles P-C4'-P energy: -23.077 tors. eta vs tors. theta energy: 1.246 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: 10 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -291.400509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.400509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.400509 (E_RNA) where: Base-Base interactions energy: -147.560 where: short stacking energy: -83.121 Base-Backbone interact. energy: 0.931 local terms energy: -144.771292 where: bonds (distance) C4'-P energy: -45.733 bonds (distance) P-C4' energy: -55.010 flat angles C4'-P-C4' energy: -35.593 flat angles P-C4'-P energy: -8.667 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: 10, replica: 4 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -263.672637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.672637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.672637 (E_RNA) where: Base-Base interactions energy: -115.638 where: short stacking energy: -79.651 Base-Backbone interact. energy: 0.136 local terms energy: -148.170329 where: bonds (distance) C4'-P energy: -45.051 bonds (distance) P-C4' energy: -39.057 flat angles C4'-P-C4' energy: -36.044 flat angles P-C4'-P energy: -24.646 tors. eta vs tors. theta energy: -3.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -849.306247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.306247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.306247 (E_RNA) where: Base-Base interactions energy: -579.026 where: short stacking energy: -265.228 Base-Backbone interact. energy: -0.873 local terms energy: -269.406736 where: bonds (distance) C4'-P energy: -45.769 bonds (distance) P-C4' energy: -56.418 flat angles C4'-P-C4' energy: -53.643 flat angles P-C4'-P energy: -34.271 tors. eta vs tors. theta energy: -79.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -818.832102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.832102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.832102 (E_RNA) where: Base-Base interactions energy: -552.295 where: short stacking energy: -243.278 Base-Backbone interact. energy: -1.154 local terms energy: -265.383797 where: bonds (distance) C4'-P energy: -52.258 bonds (distance) P-C4' energy: -54.251 flat angles C4'-P-C4' energy: -52.985 flat angles P-C4'-P energy: -41.489 tors. eta vs tors. theta energy: -64.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -791.691703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.691703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.691703 (E_RNA) where: Base-Base interactions energy: -531.718 where: short stacking energy: -229.301 Base-Backbone interact. energy: -1.460 local terms energy: -258.513139 where: bonds (distance) C4'-P energy: -47.001 bonds (distance) P-C4' energy: -50.212 flat angles C4'-P-C4' energy: -57.155 flat angles P-C4'-P energy: -30.778 tors. eta vs tors. theta energy: -73.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -765.594616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.594616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.594616 (E_RNA) where: Base-Base interactions energy: -523.383 where: short stacking energy: -211.350 Base-Backbone interact. energy: -1.462 local terms energy: -240.749416 where: bonds (distance) C4'-P energy: -44.314 bonds (distance) P-C4' energy: -49.446 flat angles C4'-P-C4' energy: -54.631 flat angles P-C4'-P energy: -29.313 tors. eta vs tors. theta energy: -63.046 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: 7 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -658.696281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.696281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.696281 (E_RNA) where: Base-Base interactions energy: -430.379 where: short stacking energy: -191.237 Base-Backbone interact. energy: 2.074 local terms energy: -230.392015 where: bonds (distance) C4'-P energy: -44.082 bonds (distance) P-C4' energy: -42.265 flat angles C4'-P-C4' energy: -58.104 flat angles P-C4'-P energy: -38.294 tors. eta vs tors. theta energy: -47.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -584.124996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.124996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.124996 (E_RNA) where: Base-Base interactions energy: -370.252 where: short stacking energy: -167.161 Base-Backbone interact. energy: -0.922 local terms energy: -212.951097 where: bonds (distance) C4'-P energy: -54.682 bonds (distance) P-C4' energy: -50.372 flat angles C4'-P-C4' energy: -47.202 flat angles P-C4'-P energy: -21.576 tors. eta vs tors. theta energy: -39.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -536.784000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.784000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.784000 (E_RNA) where: Base-Base interactions energy: -329.921 where: short stacking energy: -154.135 Base-Backbone interact. energy: -0.788 local terms energy: -206.075744 where: bonds (distance) C4'-P energy: -49.199 bonds (distance) P-C4' energy: -47.384 flat angles C4'-P-C4' energy: -44.911 flat angles P-C4'-P energy: -30.232 tors. eta vs tors. theta energy: -34.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -284.926166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.926166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.926166 (E_RNA) where: Base-Base interactions energy: -154.141 where: short stacking energy: -90.259 Base-Backbone interact. energy: 5.863 local terms energy: -136.648405 where: bonds (distance) C4'-P energy: -38.770 bonds (distance) P-C4' energy: -35.462 flat angles C4'-P-C4' energy: -34.765 flat angles P-C4'-P energy: -19.373 tors. eta vs tors. theta energy: -8.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -299.136705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.136705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.136705 (E_RNA) where: Base-Base interactions energy: -129.438 where: short stacking energy: -80.908 Base-Backbone interact. energy: -0.556 local terms energy: -169.142434 where: bonds (distance) C4'-P energy: -52.730 bonds (distance) P-C4' energy: -44.510 flat angles C4'-P-C4' energy: -43.324 flat angles P-C4'-P energy: -20.290 tors. eta vs tors. theta energy: -8.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -219.285104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.285104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.285104 (E_RNA) where: Base-Base interactions energy: -72.361 where: short stacking energy: -67.190 Base-Backbone interact. energy: 0.527 local terms energy: -147.450350 where: bonds (distance) C4'-P energy: -34.030 bonds (distance) P-C4' energy: -54.416 flat angles C4'-P-C4' energy: -44.726 flat angles P-C4'-P energy: -14.957 tors. eta vs tors. theta energy: 0.679 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: 1 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -859.107774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.107774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.107774 (E_RNA) where: Base-Base interactions energy: -573.275 where: short stacking energy: -264.300 Base-Backbone interact. energy: -0.209 local terms energy: -285.624371 where: bonds (distance) C4'-P energy: -54.902 bonds (distance) P-C4' energy: -48.233 flat angles C4'-P-C4' energy: -63.858 flat angles P-C4'-P energy: -40.998 tors. eta vs tors. theta energy: -77.634 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: 8 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -812.617512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.617512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.617512 (E_RNA) where: Base-Base interactions energy: -563.162 where: short stacking energy: -228.407 Base-Backbone interact. energy: 0.315 local terms energy: -249.770442 where: bonds (distance) C4'-P energy: -57.069 bonds (distance) P-C4' energy: -54.266 flat angles C4'-P-C4' energy: -50.153 flat angles P-C4'-P energy: -31.934 tors. eta vs tors. theta energy: -56.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -793.874029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.874029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.874029 (E_RNA) where: Base-Base interactions energy: -534.544 where: short stacking energy: -232.940 Base-Backbone interact. energy: -0.882 local terms energy: -258.448527 where: bonds (distance) C4'-P energy: -51.996 bonds (distance) P-C4' energy: -44.416 flat angles C4'-P-C4' energy: -54.666 flat angles P-C4'-P energy: -38.605 tors. eta vs tors. theta energy: -68.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -696.936423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.936423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.936423 (E_RNA) where: Base-Base interactions energy: -471.561 where: short stacking energy: -209.774 Base-Backbone interact. energy: -1.015 local terms energy: -224.360645 where: bonds (distance) C4'-P energy: -39.885 bonds (distance) P-C4' energy: -48.144 flat angles C4'-P-C4' energy: -53.821 flat angles P-C4'-P energy: -25.295 tors. eta vs tors. theta energy: -57.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -750.219795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.219795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.219795 (E_RNA) where: Base-Base interactions energy: -515.006 where: short stacking energy: -220.339 Base-Backbone interact. energy: 0.885 local terms energy: -236.098858 where: bonds (distance) C4'-P energy: -44.937 bonds (distance) P-C4' energy: -39.194 flat angles C4'-P-C4' energy: -43.481 flat angles P-C4'-P energy: -35.722 tors. eta vs tors. theta energy: -72.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -590.862767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.862767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.862767 (E_RNA) where: Base-Base interactions energy: -359.258 where: short stacking energy: -169.603 Base-Backbone interact. energy: -1.203 local terms energy: -230.401679 where: bonds (distance) C4'-P energy: -55.652 bonds (distance) P-C4' energy: -48.516 flat angles C4'-P-C4' energy: -48.658 flat angles P-C4'-P energy: -37.922 tors. eta vs tors. theta energy: -39.654 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: 7, replica: 9 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -527.393767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.393767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.393767 (E_RNA) where: Base-Base interactions energy: -332.724 where: short stacking energy: -164.035 Base-Backbone interact. energy: -0.808 local terms energy: -193.862169 where: bonds (distance) C4'-P energy: -39.087 bonds (distance) P-C4' energy: -47.391 flat angles C4'-P-C4' energy: -46.371 flat angles P-C4'-P energy: -21.978 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: 8, replica: 10 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -265.439712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.439712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.439712 (E_RNA) where: Base-Base interactions energy: -97.651 where: short stacking energy: -93.049 Base-Backbone interact. energy: 0.737 local terms energy: -168.526588 where: bonds (distance) C4'-P energy: -42.062 bonds (distance) P-C4' energy: -55.074 flat angles C4'-P-C4' energy: -38.525 flat angles P-C4'-P energy: -29.590 tors. eta vs tors. theta energy: -3.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -227.337585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.337585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.337585 (E_RNA) where: Base-Base interactions energy: -95.571 where: short stacking energy: -63.498 Base-Backbone interact. energy: 0.557 local terms energy: -132.323837 where: bonds (distance) C4'-P energy: -45.966 bonds (distance) P-C4' energy: -42.590 flat angles C4'-P-C4' energy: -35.881 flat angles P-C4'-P energy: -19.981 tors. eta vs tors. theta energy: 12.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -209.780874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.780874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.780874 (E_RNA) where: Base-Base interactions energy: -70.925 where: short stacking energy: -56.680 Base-Backbone interact. energy: -0.184 local terms energy: -138.672402 where: bonds (distance) C4'-P energy: -44.184 bonds (distance) P-C4' energy: -50.677 flat angles C4'-P-C4' energy: -35.629 flat angles P-C4'-P energy: -24.297 tors. eta vs tors. theta energy: 16.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -839.208167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.208167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.208167 (E_RNA) where: Base-Base interactions energy: -569.459 where: short stacking energy: -253.220 Base-Backbone interact. energy: -1.877 local terms energy: -267.872756 where: bonds (distance) C4'-P energy: -57.317 bonds (distance) P-C4' energy: -48.733 flat angles C4'-P-C4' energy: -57.494 flat angles P-C4'-P energy: -42.667 tors. eta vs tors. theta energy: -61.660 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: 1 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -822.623399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.623399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.623399 (E_RNA) where: Base-Base interactions energy: -546.239 where: short stacking energy: -231.322 Base-Backbone interact. energy: -1.081 local terms energy: -275.303825 where: bonds (distance) C4'-P energy: -48.441 bonds (distance) P-C4' energy: -62.043 flat angles C4'-P-C4' energy: -60.318 flat angles P-C4'-P energy: -35.920 tors. eta vs tors. theta energy: -68.581 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: 3, replica: 3 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -798.019711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.019711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.019711 (E_RNA) where: Base-Base interactions energy: -553.517 where: short stacking energy: -231.140 Base-Backbone interact. energy: -1.423 local terms energy: -243.079678 where: bonds (distance) C4'-P energy: -47.777 bonds (distance) P-C4' energy: -46.895 flat angles C4'-P-C4' energy: -48.283 flat angles P-C4'-P energy: -29.576 tors. eta vs tors. theta energy: -70.549 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: 7 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -702.923599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.923599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.923599 (E_RNA) where: Base-Base interactions energy: -464.501 where: short stacking energy: -196.188 Base-Backbone interact. energy: -1.929 local terms energy: -236.493130 where: bonds (distance) C4'-P energy: -52.173 bonds (distance) P-C4' energy: -49.974 flat angles C4'-P-C4' energy: -49.797 flat angles P-C4'-P energy: -29.476 tors. eta vs tors. theta energy: -55.073 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: 6 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -749.852723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.852723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.852723 (E_RNA) where: Base-Base interactions energy: -532.122 where: short stacking energy: -227.552 Base-Backbone interact. energy: -1.286 local terms energy: -216.444419 where: bonds (distance) C4'-P energy: -42.235 bonds (distance) P-C4' energy: -37.584 flat angles C4'-P-C4' energy: -46.997 flat angles P-C4'-P energy: -29.188 tors. eta vs tors. theta energy: -60.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -592.101361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.101361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.101361 (E_RNA) where: Base-Base interactions energy: -377.735 where: short stacking energy: -181.104 Base-Backbone interact. energy: -0.962 local terms energy: -213.404326 where: bonds (distance) C4'-P energy: -46.443 bonds (distance) P-C4' energy: -50.855 flat angles C4'-P-C4' energy: -45.891 flat angles P-C4'-P energy: -24.908 tors. eta vs tors. theta energy: -45.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -524.513382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.513382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.513382 (E_RNA) where: Base-Base interactions energy: -319.686 where: short stacking energy: -162.905 Base-Backbone interact. energy: -0.467 local terms energy: -204.360622 where: bonds (distance) C4'-P energy: -51.299 bonds (distance) P-C4' energy: -52.278 flat angles C4'-P-C4' energy: -40.260 flat angles P-C4'-P energy: -29.048 tors. eta vs tors. theta energy: -31.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -255.562228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.562228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.562228 (E_RNA) where: Base-Base interactions energy: -86.161 where: short stacking energy: -78.569 Base-Backbone interact. energy: -0.451 local terms energy: -168.950916 where: bonds (distance) C4'-P energy: -48.098 bonds (distance) P-C4' energy: -48.703 flat angles C4'-P-C4' energy: -36.606 flat angles P-C4'-P energy: -22.543 tors. eta vs tors. theta energy: -13.001 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: 2 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -249.517757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.517757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.517757 (E_RNA) where: Base-Base interactions energy: -94.406 where: short stacking energy: -83.866 Base-Backbone interact. energy: -1.900 local terms energy: -153.211672 where: bonds (distance) C4'-P energy: -48.880 bonds (distance) P-C4' energy: -44.284 flat angles C4'-P-C4' energy: -41.532 flat angles P-C4'-P energy: -13.572 tors. eta vs tors. theta energy: -4.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -230.995361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.995361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.995361 (E_RNA) where: Base-Base interactions energy: -91.674 where: short stacking energy: -56.885 Base-Backbone interact. energy: -0.771 local terms energy: -138.549643 where: bonds (distance) C4'-P energy: -44.667 bonds (distance) P-C4' energy: -37.307 flat angles C4'-P-C4' energy: -39.956 flat angles P-C4'-P energy: -14.450 tors. eta vs tors. theta energy: -2.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -836.202545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.202545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.202545 (E_RNA) where: Base-Base interactions energy: -564.770 where: short stacking energy: -246.473 Base-Backbone interact. energy: -0.021 local terms energy: -271.410985 where: bonds (distance) C4'-P energy: -52.371 bonds (distance) P-C4' energy: -48.665 flat angles C4'-P-C4' energy: -59.349 flat angles P-C4'-P energy: -40.923 tors. eta vs tors. theta energy: -70.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -815.848014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.848014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.848014 (E_RNA) where: Base-Base interactions energy: -564.245 where: short stacking energy: -240.791 Base-Backbone interact. energy: -0.386 local terms energy: -251.217027 where: bonds (distance) C4'-P energy: -45.386 bonds (distance) P-C4' energy: -39.520 flat angles C4'-P-C4' energy: -55.216 flat angles P-C4'-P energy: -43.910 tors. eta vs tors. theta energy: -67.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -801.934449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.934449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.934449 (E_RNA) where: Base-Base interactions energy: -531.129 where: short stacking energy: -229.160 Base-Backbone interact. energy: -0.955 local terms energy: -269.850091 where: bonds (distance) C4'-P energy: -50.134 bonds (distance) P-C4' energy: -50.131 flat angles C4'-P-C4' energy: -56.590 flat angles P-C4'-P energy: -40.486 tors. eta vs tors. theta energy: -72.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -760.874188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.874188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.874188 (E_RNA) where: Base-Base interactions energy: -509.481 where: short stacking energy: -216.705 Base-Backbone interact. energy: -1.532 local terms energy: -249.860468 where: bonds (distance) C4'-P energy: -49.594 bonds (distance) P-C4' energy: -44.100 flat angles C4'-P-C4' energy: -55.563 flat angles P-C4'-P energy: -33.823 tors. eta vs tors. theta energy: -66.781 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: 7 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -689.237217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.237217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.237217 (E_RNA) where: Base-Base interactions energy: -461.762 where: short stacking energy: -205.817 Base-Backbone interact. energy: -0.540 local terms energy: -226.935520 where: bonds (distance) C4'-P energy: -42.101 bonds (distance) P-C4' energy: -52.777 flat angles C4'-P-C4' energy: -56.357 flat angles P-C4'-P energy: -29.699 tors. eta vs tors. theta energy: -46.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -597.490478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.490478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.490478 (E_RNA) where: Base-Base interactions energy: -380.115 where: short stacking energy: -164.703 Base-Backbone interact. energy: -1.868 local terms energy: -215.507688 where: bonds (distance) C4'-P energy: -43.161 bonds (distance) P-C4' energy: -44.721 flat angles C4'-P-C4' energy: -49.072 flat angles P-C4'-P energy: -40.713 tors. eta vs tors. theta energy: -37.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -571.952507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.952507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.952507 (E_RNA) where: Base-Base interactions energy: -368.069 where: short stacking energy: -165.608 Base-Backbone interact. energy: -0.702 local terms energy: -203.181851 where: bonds (distance) C4'-P energy: -34.918 bonds (distance) P-C4' energy: -50.803 flat angles C4'-P-C4' energy: -56.040 flat angles P-C4'-P energy: -20.745 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: 8, replica: 10 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -301.648555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.648555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.648555 (E_RNA) where: Base-Base interactions energy: -142.285 where: short stacking energy: -91.143 Base-Backbone interact. energy: -0.492 local terms energy: -158.871413 where: bonds (distance) C4'-P energy: -48.046 bonds (distance) P-C4' energy: -40.500 flat angles C4'-P-C4' energy: -44.647 flat angles P-C4'-P energy: -16.328 tors. eta vs tors. theta energy: -9.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -248.783884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.783884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.783884 (E_RNA) where: Base-Base interactions energy: -79.963 where: short stacking energy: -68.548 Base-Backbone interact. energy: -1.910 local terms energy: -166.910469 where: bonds (distance) C4'-P energy: -41.295 bonds (distance) P-C4' energy: -40.444 flat angles C4'-P-C4' energy: -52.059 flat angles P-C4'-P energy: -30.671 tors. eta vs tors. theta energy: -2.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -224.182882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.182882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.182882 (E_RNA) where: Base-Base interactions energy: -88.138 where: short stacking energy: -80.720 Base-Backbone interact. energy: -0.244 local terms energy: -135.801283 where: bonds (distance) C4'-P energy: -33.379 bonds (distance) P-C4' energy: -46.022 flat angles C4'-P-C4' energy: -41.209 flat angles P-C4'-P energy: -14.653 tors. eta vs tors. theta energy: -0.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -844.063490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.063490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.063490 (E_RNA) where: Base-Base interactions energy: -575.491 where: short stacking energy: -262.455 Base-Backbone interact. energy: 0.027 local terms energy: -268.600068 where: bonds (distance) C4'-P energy: -54.720 bonds (distance) P-C4' energy: -46.144 flat angles C4'-P-C4' energy: -56.784 flat angles P-C4'-P energy: -30.146 tors. eta vs tors. theta energy: -80.806 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: 114 Temperature: 0.950000 Total energy: -825.515676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.515676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.515676 (E_RNA) where: Base-Base interactions energy: -569.720 where: short stacking energy: -232.478 Base-Backbone interact. energy: 0.786 local terms energy: -256.581946 where: bonds (distance) C4'-P energy: -47.302 bonds (distance) P-C4' energy: -53.926 flat angles C4'-P-C4' energy: -53.065 flat angles P-C4'-P energy: -38.857 tors. eta vs tors. theta energy: -63.432 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: 3 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -852.336405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.336405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.336405 (E_RNA) where: Base-Base interactions energy: -586.967 where: short stacking energy: -264.161 Base-Backbone interact. energy: -0.469 local terms energy: -264.900128 where: bonds (distance) C4'-P energy: -47.862 bonds (distance) P-C4' energy: -51.809 flat angles C4'-P-C4' energy: -53.955 flat angles P-C4'-P energy: -32.944 tors. eta vs tors. theta energy: -78.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -771.929115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.929115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.929115 (E_RNA) where: Base-Base interactions energy: -525.829 where: short stacking energy: -234.459 Base-Backbone interact. energy: -1.036 local terms energy: -245.065066 where: bonds (distance) C4'-P energy: -47.291 bonds (distance) P-C4' energy: -46.334 flat angles C4'-P-C4' energy: -54.222 flat angles P-C4'-P energy: -28.901 tors. eta vs tors. theta energy: -68.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -657.892053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.892053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.892053 (E_RNA) where: Base-Base interactions energy: -436.439 where: short stacking energy: -170.270 Base-Backbone interact. energy: -1.570 local terms energy: -219.882458 where: bonds (distance) C4'-P energy: -35.743 bonds (distance) P-C4' energy: -53.017 flat angles C4'-P-C4' energy: -51.168 flat angles P-C4'-P energy: -34.087 tors. eta vs tors. theta energy: -45.868 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: 5 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -573.042911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.042911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.042911 (E_RNA) where: Base-Base interactions energy: -357.660 where: short stacking energy: -153.654 Base-Backbone interact. energy: 1.512 local terms energy: -216.894853 where: bonds (distance) C4'-P energy: -39.142 bonds (distance) P-C4' energy: -53.417 flat angles C4'-P-C4' energy: -54.011 flat angles P-C4'-P energy: -35.243 tors. eta vs tors. theta energy: -35.082 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: 7, replica: 9 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -557.592660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.592660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.592660 (E_RNA) where: Base-Base interactions energy: -350.055 where: short stacking energy: -167.492 Base-Backbone interact. energy: -0.497 local terms energy: -207.040887 where: bonds (distance) C4'-P energy: -46.222 bonds (distance) P-C4' energy: -50.487 flat angles C4'-P-C4' energy: -40.509 flat angles P-C4'-P energy: -23.084 tors. eta vs tors. theta energy: -46.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -302.701870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.701870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.701870 (E_RNA) where: Base-Base interactions energy: -146.194 where: short stacking energy: -81.169 Base-Backbone interact. energy: -1.247 local terms energy: -155.260040 where: bonds (distance) C4'-P energy: -36.213 bonds (distance) P-C4' energy: -46.567 flat angles C4'-P-C4' energy: -33.955 flat angles P-C4'-P energy: -35.745 tors. eta vs tors. theta energy: -2.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -254.383878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.383878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.383878 (E_RNA) where: Base-Base interactions energy: -102.663 where: short stacking energy: -86.197 Base-Backbone interact. energy: -0.437 local terms energy: -151.284007 where: bonds (distance) C4'-P energy: -36.327 bonds (distance) P-C4' energy: -44.493 flat angles C4'-P-C4' energy: -39.228 flat angles P-C4'-P energy: -21.829 tors. eta vs tors. theta energy: -9.407 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: 4 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -223.774652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.774652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.774652 (E_RNA) where: Base-Base interactions energy: -76.648 where: short stacking energy: -59.038 Base-Backbone interact. energy: -1.041 local terms energy: -146.086394 where: bonds (distance) C4'-P energy: -46.602 bonds (distance) P-C4' energy: -43.092 flat angles C4'-P-C4' energy: -37.669 flat angles P-C4'-P energy: -18.049 tors. eta vs tors. theta energy: -0.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -850.002668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.002668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.002668 (E_RNA) where: Base-Base interactions energy: -569.157 where: short stacking energy: -261.352 Base-Backbone interact. energy: 0.472 local terms energy: -281.317761 where: bonds (distance) C4'-P energy: -49.671 bonds (distance) P-C4' energy: -56.819 flat angles C4'-P-C4' energy: -61.359 flat angles P-C4'-P energy: -34.984 tors. eta vs tors. theta energy: -78.483 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: 3 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -874.216490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.216490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.216490 (E_RNA) where: Base-Base interactions energy: -608.380 where: short stacking energy: -260.362 Base-Backbone interact. energy: -0.271 local terms energy: -265.565883 where: bonds (distance) C4'-P energy: -44.578 bonds (distance) P-C4' energy: -47.173 flat angles C4'-P-C4' energy: -59.851 flat angles P-C4'-P energy: -34.433 tors. eta vs tors. theta energy: -79.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -789.927509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.927509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.927509 (E_RNA) where: Base-Base interactions energy: -536.977 where: short stacking energy: -233.986 Base-Backbone interact. energy: 0.326 local terms energy: -253.276339 where: bonds (distance) C4'-P energy: -43.180 bonds (distance) P-C4' energy: -49.165 flat angles C4'-P-C4' energy: -52.500 flat angles P-C4'-P energy: -41.392 tors. eta vs tors. theta energy: -67.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -768.111867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.111867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.111867 (E_RNA) where: Base-Base interactions energy: -515.079 where: short stacking energy: -231.500 Base-Backbone interact. energy: -0.148 local terms energy: -252.884349 where: bonds (distance) C4'-P energy: -38.789 bonds (distance) P-C4' energy: -52.401 flat angles C4'-P-C4' energy: -52.689 flat angles P-C4'-P energy: -39.546 tors. eta vs tors. theta energy: -69.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -678.938998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.938998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.938998 (E_RNA) where: Base-Base interactions energy: -437.244 where: short stacking energy: -187.695 Base-Backbone interact. energy: -3.132 local terms energy: -238.563323 where: bonds (distance) C4'-P energy: -50.884 bonds (distance) P-C4' energy: -50.281 flat angles C4'-P-C4' energy: -47.129 flat angles P-C4'-P energy: -32.027 tors. eta vs tors. theta energy: -58.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -609.167200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.167200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.167200 (E_RNA) where: Base-Base interactions energy: -398.912 where: short stacking energy: -189.547 Base-Backbone interact. energy: 0.219 local terms energy: -210.473717 where: bonds (distance) C4'-P energy: -48.053 bonds (distance) P-C4' energy: -40.437 flat angles C4'-P-C4' energy: -49.223 flat angles P-C4'-P energy: -23.997 tors. eta vs tors. theta energy: -48.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -599.238342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.238342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.238342 (E_RNA) where: Base-Base interactions energy: -389.797 where: short stacking energy: -197.958 Base-Backbone interact. energy: -0.683 local terms energy: -208.758739 where: bonds (distance) C4'-P energy: -48.499 bonds (distance) P-C4' energy: -40.322 flat angles C4'-P-C4' energy: -51.477 flat angles P-C4'-P energy: -20.517 tors. eta vs tors. theta energy: -47.944 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: 10 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -329.881858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.881858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.881858 (E_RNA) where: Base-Base interactions energy: -156.396 where: short stacking energy: -104.366 Base-Backbone interact. energy: 0.688 local terms energy: -174.174466 where: bonds (distance) C4'-P energy: -45.553 bonds (distance) P-C4' energy: -52.408 flat angles C4'-P-C4' energy: -37.343 flat angles P-C4'-P energy: -28.106 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: 2 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -252.818835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.818835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.818835 (E_RNA) where: Base-Base interactions energy: -128.819 where: short stacking energy: -77.681 Base-Backbone interact. energy: 3.292 local terms energy: -127.291700 where: bonds (distance) C4'-P energy: -30.559 bonds (distance) P-C4' energy: -51.000 flat angles C4'-P-C4' energy: -34.814 flat angles P-C4'-P energy: -10.007 tors. eta vs tors. theta energy: -0.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -218.090992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.090992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.090992 (E_RNA) where: Base-Base interactions energy: -74.642 where: short stacking energy: -57.551 Base-Backbone interact. energy: 1.967 local terms energy: -145.415974 where: bonds (distance) C4'-P energy: -51.034 bonds (distance) P-C4' energy: -49.876 flat angles C4'-P-C4' energy: -26.249 flat angles P-C4'-P energy: -26.804 tors. eta vs tors. theta energy: 8.546 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: 3 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -874.675438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.675438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.675438 (E_RNA) where: Base-Base interactions energy: -592.708 where: short stacking energy: -254.777 Base-Backbone interact. energy: 0.187 local terms energy: -282.154921 where: bonds (distance) C4'-P energy: -52.591 bonds (distance) P-C4' energy: -51.551 flat angles C4'-P-C4' energy: -58.682 flat angles P-C4'-P energy: -39.980 tors. eta vs tors. theta energy: -79.351 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: 1 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -809.935531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.935531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.935531 (E_RNA) where: Base-Base interactions energy: -552.354 where: short stacking energy: -240.691 Base-Backbone interact. energy: -0.541 local terms energy: -257.040349 where: bonds (distance) C4'-P energy: -53.563 bonds (distance) P-C4' energy: -50.109 flat angles C4'-P-C4' energy: -55.613 flat angles P-C4'-P energy: -34.845 tors. eta vs tors. theta energy: -62.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -786.193452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.193452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.193452 (E_RNA) where: Base-Base interactions energy: -540.303 where: short stacking energy: -227.455 Base-Backbone interact. energy: -2.005 local terms energy: -243.885900 where: bonds (distance) C4'-P energy: -40.434 bonds (distance) P-C4' energy: -49.377 flat angles C4'-P-C4' energy: -50.094 flat angles P-C4'-P energy: -40.696 tors. eta vs tors. theta energy: -63.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -776.728684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.728684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.728684 (E_RNA) where: Base-Base interactions energy: -519.633 where: short stacking energy: -225.400 Base-Backbone interact. energy: -0.193 local terms energy: -256.902966 where: bonds (distance) C4'-P energy: -49.975 bonds (distance) P-C4' energy: -46.816 flat angles C4'-P-C4' energy: -49.445 flat angles P-C4'-P energy: -39.982 tors. eta vs tors. theta energy: -70.685 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: 116 Temperature: 1.100000 Total energy: -706.210812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.210812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.210812 (E_RNA) where: Base-Base interactions energy: -481.561 where: short stacking energy: -201.521 Base-Backbone interact. energy: 1.294 local terms energy: -225.944554 where: bonds (distance) C4'-P energy: -45.139 bonds (distance) P-C4' energy: -45.528 flat angles C4'-P-C4' energy: -47.710 flat angles P-C4'-P energy: -31.349 tors. eta vs tors. theta energy: -56.218 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: 5 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -592.227590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.227590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.227590 (E_RNA) where: Base-Base interactions energy: -380.795 where: short stacking energy: -192.187 Base-Backbone interact. energy: 0.963 local terms energy: -212.396143 where: bonds (distance) C4'-P energy: -47.605 bonds (distance) P-C4' energy: -48.705 flat angles C4'-P-C4' energy: -50.394 flat angles P-C4'-P energy: -21.606 tors. eta vs tors. theta energy: -44.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -587.460807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.460807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.460807 (E_RNA) where: Base-Base interactions energy: -381.612 where: short stacking energy: -171.944 Base-Backbone interact. energy: -0.248 local terms energy: -205.601396 where: bonds (distance) C4'-P energy: -43.524 bonds (distance) P-C4' energy: -41.641 flat angles C4'-P-C4' energy: -41.930 flat angles P-C4'-P energy: -32.412 tors. eta vs tors. theta energy: -46.094 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: 116 Temperature: 1.250000 Total energy: -311.856782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.856782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.856782 (E_RNA) where: Base-Base interactions energy: -139.062 where: short stacking energy: -83.871 Base-Backbone interact. energy: 1.431 local terms energy: -174.226096 where: bonds (distance) C4'-P energy: -42.513 bonds (distance) P-C4' energy: -51.506 flat angles C4'-P-C4' energy: -44.377 flat angles P-C4'-P energy: -26.374 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: 2 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -260.585897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.585897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.585897 (E_RNA) where: Base-Base interactions energy: -113.770 where: short stacking energy: -82.047 Base-Backbone interact. energy: 3.359 local terms energy: -150.175558 where: bonds (distance) C4'-P energy: -37.056 bonds (distance) P-C4' energy: -45.683 flat angles C4'-P-C4' energy: -37.633 flat angles P-C4'-P energy: -24.655 tors. eta vs tors. theta energy: -5.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -253.975899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.975899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.975899 (E_RNA) where: Base-Base interactions energy: -120.634 where: short stacking energy: -94.692 Base-Backbone interact. energy: -1.087 local terms energy: -132.255177 where: bonds (distance) C4'-P energy: -28.931 bonds (distance) P-C4' energy: -51.847 flat angles C4'-P-C4' energy: -27.342 flat angles P-C4'-P energy: -16.991 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: 3 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -881.954484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.954484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.954484 (E_RNA) where: Base-Base interactions energy: -597.385 where: short stacking energy: -255.887 Base-Backbone interact. energy: -0.111 local terms energy: -284.458967 where: bonds (distance) C4'-P energy: -53.850 bonds (distance) P-C4' energy: -56.550 flat angles C4'-P-C4' energy: -53.740 flat angles P-C4'-P energy: -45.339 tors. eta vs tors. theta energy: -74.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -812.859153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.859153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.859153 (E_RNA) where: Base-Base interactions energy: -543.629 where: short stacking energy: -233.066 Base-Backbone interact. energy: -0.969 local terms energy: -268.261049 where: bonds (distance) C4'-P energy: -53.605 bonds (distance) P-C4' energy: -50.768 flat angles C4'-P-C4' energy: -55.811 flat angles P-C4'-P energy: -40.125 tors. eta vs tors. theta energy: -67.952 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: 3, replica: 8 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -802.042579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.042579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.042579 (E_RNA) where: Base-Base interactions energy: -556.352 where: short stacking energy: -240.879 Base-Backbone interact. energy: -0.142 local terms energy: -245.548959 where: bonds (distance) C4'-P energy: -47.814 bonds (distance) P-C4' energy: -48.762 flat angles C4'-P-C4' energy: -54.075 flat angles P-C4'-P energy: -28.560 tors. eta vs tors. theta energy: -66.338 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: 6 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -741.054932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.054932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.054932 (E_RNA) where: Base-Base interactions energy: -490.676 where: short stacking energy: -218.981 Base-Backbone interact. energy: -0.225 local terms energy: -250.153871 where: bonds (distance) C4'-P energy: -53.578 bonds (distance) P-C4' energy: -45.113 flat angles C4'-P-C4' energy: -53.935 flat angles P-C4'-P energy: -34.222 tors. eta vs tors. theta energy: -63.306 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: 7 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -691.477125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.477125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.477125 (E_RNA) where: Base-Base interactions energy: -463.819 where: short stacking energy: -193.575 Base-Backbone interact. energy: -0.691 local terms energy: -226.966989 where: bonds (distance) C4'-P energy: -42.797 bonds (distance) P-C4' energy: -53.744 flat angles C4'-P-C4' energy: -53.161 flat angles P-C4'-P energy: -28.966 tors. eta vs tors. theta energy: -48.299 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: 9 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -628.467930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.467930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.467930 (E_RNA) where: Base-Base interactions energy: -406.226 where: short stacking energy: -169.561 Base-Backbone interact. energy: -0.975 local terms energy: -221.267043 where: bonds (distance) C4'-P energy: -37.006 bonds (distance) P-C4' energy: -49.976 flat angles C4'-P-C4' energy: -54.465 flat angles P-C4'-P energy: -34.598 tors. eta vs tors. theta energy: -45.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -594.130572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.130572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.130572 (E_RNA) where: Base-Base interactions energy: -394.170 where: short stacking energy: -174.180 Base-Backbone interact. energy: -1.309 local terms energy: -198.650689 where: bonds (distance) C4'-P energy: -44.328 bonds (distance) P-C4' energy: -40.680 flat angles C4'-P-C4' energy: -51.634 flat angles P-C4'-P energy: -25.272 tors. eta vs tors. theta energy: -36.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -303.512738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.512738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.512738 (E_RNA) where: Base-Base interactions energy: -141.922 where: short stacking energy: -72.921 Base-Backbone interact. energy: 3.067 local terms energy: -164.657376 where: bonds (distance) C4'-P energy: -39.458 bonds (distance) P-C4' energy: -46.288 flat angles C4'-P-C4' energy: -42.670 flat angles P-C4'-P energy: -36.857 tors. eta vs tors. theta energy: 0.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -242.329809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.329809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.329809 (E_RNA) where: Base-Base interactions energy: -100.302 where: short stacking energy: -76.425 Base-Backbone interact. energy: -0.422 local terms energy: -141.605965 where: bonds (distance) C4'-P energy: -28.133 bonds (distance) P-C4' energy: -48.686 flat angles C4'-P-C4' energy: -39.352 flat angles P-C4'-P energy: -25.020 tors. eta vs tors. theta energy: -0.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -251.926805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.926805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.926805 (E_RNA) where: Base-Base interactions energy: -105.883 where: short stacking energy: -61.475 Base-Backbone interact. energy: 1.032 local terms energy: -147.075807 where: bonds (distance) C4'-P energy: -41.117 bonds (distance) P-C4' energy: -41.568 flat angles C4'-P-C4' energy: -49.002 flat angles P-C4'-P energy: -23.689 tors. eta vs tors. theta energy: 8.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -881.717114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.717114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.717114 (E_RNA) where: Base-Base interactions energy: -605.159 where: short stacking energy: -251.614 Base-Backbone interact. energy: -1.096 local terms energy: -275.461971 where: bonds (distance) C4'-P energy: -48.976 bonds (distance) P-C4' energy: -50.746 flat angles C4'-P-C4' energy: -61.458 flat angles P-C4'-P energy: -38.662 tors. eta vs tors. theta energy: -75.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -801.894275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.894275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.894275 (E_RNA) where: Base-Base interactions energy: -533.171 where: short stacking energy: -248.662 Base-Backbone interact. energy: 1.154 local terms energy: -269.877184 where: bonds (distance) C4'-P energy: -47.984 bonds (distance) P-C4' energy: -55.089 flat angles C4'-P-C4' energy: -59.173 flat angles P-C4'-P energy: -36.772 tors. eta vs tors. theta energy: -70.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -823.211697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.211697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.211697 (E_RNA) where: Base-Base interactions energy: -550.265 where: short stacking energy: -247.497 Base-Backbone interact. energy: -0.908 local terms energy: -272.038229 where: bonds (distance) C4'-P energy: -48.609 bonds (distance) P-C4' energy: -57.164 flat angles C4'-P-C4' energy: -56.173 flat angles P-C4'-P energy: -35.951 tors. eta vs tors. theta energy: -74.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -795.190462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.190462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.190462 (E_RNA) where: Base-Base interactions energy: -544.505 where: short stacking energy: -229.974 Base-Backbone interact. energy: 1.391 local terms energy: -252.077261 where: bonds (distance) C4'-P energy: -48.284 bonds (distance) P-C4' energy: -44.472 flat angles C4'-P-C4' energy: -53.376 flat angles P-C4'-P energy: -34.965 tors. eta vs tors. theta energy: -70.981 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: 9 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -660.935208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.935208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.935208 (E_RNA) where: Base-Base interactions energy: -431.727 where: short stacking energy: -195.393 Base-Backbone interact. energy: 2.150 local terms energy: -231.358158 where: bonds (distance) C4'-P energy: -54.318 bonds (distance) P-C4' energy: -52.539 flat angles C4'-P-C4' energy: -45.931 flat angles P-C4'-P energy: -25.148 tors. eta vs tors. theta energy: -53.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -662.687711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.687711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.687711 (E_RNA) where: Base-Base interactions energy: -432.917 where: short stacking energy: -187.324 Base-Backbone interact. energy: -0.440 local terms energy: -229.330431 where: bonds (distance) C4'-P energy: -46.611 bonds (distance) P-C4' energy: -49.381 flat angles C4'-P-C4' energy: -42.321 flat angles P-C4'-P energy: -37.209 tors. eta vs tors. theta energy: -53.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -572.247744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.247744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.247744 (E_RNA) where: Base-Base interactions energy: -354.842 where: short stacking energy: -181.469 Base-Backbone interact. energy: -1.093 local terms energy: -216.312085 where: bonds (distance) C4'-P energy: -51.267 bonds (distance) P-C4' energy: -42.612 flat angles C4'-P-C4' energy: -45.873 flat angles P-C4'-P energy: -33.083 tors. eta vs tors. theta energy: -43.477 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: 8, replica: 10 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -260.239245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.239245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.239245 (E_RNA) where: Base-Base interactions energy: -95.476 where: short stacking energy: -83.604 Base-Backbone interact. energy: -1.048 local terms energy: -163.715418 where: bonds (distance) C4'-P energy: -48.878 bonds (distance) P-C4' energy: -43.911 flat angles C4'-P-C4' energy: -37.919 flat angles P-C4'-P energy: -22.723 tors. eta vs tors. theta energy: -10.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -238.259768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.259768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.259768 (E_RNA) where: Base-Base interactions energy: -88.032 where: short stacking energy: -74.678 Base-Backbone interact. energy: -0.573 local terms energy: -149.654736 where: bonds (distance) C4'-P energy: -35.227 bonds (distance) P-C4' energy: -55.872 flat angles C4'-P-C4' energy: -36.535 flat angles P-C4'-P energy: -19.821 tors. eta vs tors. theta energy: -2.200 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: 4 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -250.538815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.538815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.538815 (E_RNA) where: Base-Base interactions energy: -121.341 where: short stacking energy: -79.973 Base-Backbone interact. energy: 2.165 local terms energy: -131.362906 where: bonds (distance) C4'-P energy: -37.536 bonds (distance) P-C4' energy: -39.906 flat angles C4'-P-C4' energy: -35.385 flat angles P-C4'-P energy: -15.803 tors. eta vs tors. theta energy: -2.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -888.725988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.725988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.725988 (E_RNA) where: Base-Base interactions energy: -612.880 where: short stacking energy: -251.657 Base-Backbone interact. energy: -0.739 local terms energy: -275.106556 where: bonds (distance) C4'-P energy: -56.234 bonds (distance) P-C4' energy: -51.409 flat angles C4'-P-C4' energy: -56.164 flat angles P-C4'-P energy: -35.581 tors. eta vs tors. theta energy: -75.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -831.886234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.886234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.886234 (E_RNA) where: Base-Base interactions energy: -572.106 where: short stacking energy: -260.551 Base-Backbone interact. energy: -0.781 local terms energy: -258.999009 where: bonds (distance) C4'-P energy: -46.470 bonds (distance) P-C4' energy: -47.454 flat angles C4'-P-C4' energy: -60.809 flat angles P-C4'-P energy: -36.691 tors. eta vs tors. theta energy: -67.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -782.923407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.923407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.923407 (E_RNA) where: Base-Base interactions energy: -520.596 where: short stacking energy: -236.826 Base-Backbone interact. energy: -0.507 local terms energy: -261.820260 where: bonds (distance) C4'-P energy: -40.579 bonds (distance) P-C4' energy: -52.116 flat angles C4'-P-C4' energy: -62.159 flat angles P-C4'-P energy: -40.324 tors. eta vs tors. theta energy: -66.644 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: 6 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -776.208269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.208269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.208269 (E_RNA) where: Base-Base interactions energy: -501.725 where: short stacking energy: -230.700 Base-Backbone interact. energy: -0.885 local terms energy: -273.598604 where: bonds (distance) C4'-P energy: -52.562 bonds (distance) P-C4' energy: -52.394 flat angles C4'-P-C4' energy: -61.077 flat angles P-C4'-P energy: -37.484 tors. eta vs tors. theta energy: -70.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -681.632421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.632421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.632421 (E_RNA) where: Base-Base interactions energy: -448.476 where: short stacking energy: -198.781 Base-Backbone interact. energy: -0.566 local terms energy: -232.590855 where: bonds (distance) C4'-P energy: -44.732 bonds (distance) P-C4' energy: -44.471 flat angles C4'-P-C4' energy: -57.416 flat angles P-C4'-P energy: -28.434 tors. eta vs tors. theta energy: -57.537 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: 7 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -637.955613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.955613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.955613 (E_RNA) where: Base-Base interactions energy: -435.626 where: short stacking energy: -164.196 Base-Backbone interact. energy: -0.920 local terms energy: -201.410086 where: bonds (distance) C4'-P energy: -38.179 bonds (distance) P-C4' energy: -43.355 flat angles C4'-P-C4' energy: -47.301 flat angles P-C4'-P energy: -30.100 tors. eta vs tors. theta energy: -42.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -576.097325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.097325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.097325 (E_RNA) where: Base-Base interactions energy: -356.896 where: short stacking energy: -165.430 Base-Backbone interact. energy: 0.316 local terms energy: -219.517390 where: bonds (distance) C4'-P energy: -42.905 bonds (distance) P-C4' energy: -45.513 flat angles C4'-P-C4' energy: -52.601 flat angles P-C4'-P energy: -41.162 tors. eta vs tors. theta energy: -37.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -257.069272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.069272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.069272 (E_RNA) where: Base-Base interactions energy: -90.355 where: short stacking energy: -82.020 Base-Backbone interact. energy: -1.467 local terms energy: -165.247162 where: bonds (distance) C4'-P energy: -39.321 bonds (distance) P-C4' energy: -54.143 flat angles C4'-P-C4' energy: -42.920 flat angles P-C4'-P energy: -27.863 tors. eta vs tors. theta energy: -1.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -268.568015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.568015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.568015 (E_RNA) where: Base-Base interactions energy: -123.139 where: short stacking energy: -96.488 Base-Backbone interact. energy: 0.392 local terms energy: -145.820661 where: bonds (distance) C4'-P energy: -44.763 bonds (distance) P-C4' energy: -39.040 flat angles C4'-P-C4' energy: -37.829 flat angles P-C4'-P energy: -21.393 tors. eta vs tors. theta energy: -2.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -216.746625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.746625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.746625 (E_RNA) where: Base-Base interactions energy: -74.871 where: short stacking energy: -61.873 Base-Backbone interact. energy: -2.202 local terms energy: -139.673646 where: bonds (distance) C4'-P energy: -34.282 bonds (distance) P-C4' energy: -48.295 flat angles C4'-P-C4' energy: -49.756 flat angles P-C4'-P energy: -12.943 tors. eta vs tors. theta energy: 5.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -855.862144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.862144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.862144 (E_RNA) where: Base-Base interactions energy: -580.435 where: short stacking energy: -256.541 Base-Backbone interact. energy: -2.235 local terms energy: -273.192685 where: bonds (distance) C4'-P energy: -53.535 bonds (distance) P-C4' energy: -46.047 flat angles C4'-P-C4' energy: -58.889 flat angles P-C4'-P energy: -39.861 tors. eta vs tors. theta energy: -74.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -873.957203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.957203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.957203 (E_RNA) where: Base-Base interactions energy: -610.002 where: short stacking energy: -271.372 Base-Backbone interact. energy: -0.856 local terms energy: -263.099846 where: bonds (distance) C4'-P energy: -52.153 bonds (distance) P-C4' energy: -46.601 flat angles C4'-P-C4' energy: -51.088 flat angles P-C4'-P energy: -42.473 tors. eta vs tors. theta energy: -70.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -781.622490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.622490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.622490 (E_RNA) where: Base-Base interactions energy: -506.435 where: short stacking energy: -241.869 Base-Backbone interact. energy: -0.375 local terms energy: -274.813172 where: bonds (distance) C4'-P energy: -45.492 bonds (distance) P-C4' energy: -55.504 flat angles C4'-P-C4' energy: -57.202 flat angles P-C4'-P energy: -42.076 tors. eta vs tors. theta energy: -74.538 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: 4, replica: 6 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -764.552787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.552787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.552787 (E_RNA) where: Base-Base interactions energy: -513.085 where: short stacking energy: -239.626 Base-Backbone interact. energy: 0.007 local terms energy: -251.473870 where: bonds (distance) C4'-P energy: -51.069 bonds (distance) P-C4' energy: -51.203 flat angles C4'-P-C4' energy: -47.801 flat angles P-C4'-P energy: -36.559 tors. eta vs tors. theta energy: -64.842 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: 5, replica: 7 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -668.134168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.134168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.134168 (E_RNA) where: Base-Base interactions energy: -440.875 where: short stacking energy: -192.176 Base-Backbone interact. energy: 1.035 local terms energy: -228.294947 where: bonds (distance) C4'-P energy: -38.373 bonds (distance) P-C4' energy: -53.514 flat angles C4'-P-C4' energy: -50.098 flat angles P-C4'-P energy: -35.461 tors. eta vs tors. theta energy: -50.849 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: 9 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -651.883876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.883876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.883876 (E_RNA) where: Base-Base interactions energy: -426.531 where: short stacking energy: -196.662 Base-Backbone interact. energy: -0.388 local terms energy: -224.965046 where: bonds (distance) C4'-P energy: -38.933 bonds (distance) P-C4' energy: -48.928 flat angles C4'-P-C4' energy: -52.232 flat angles P-C4'-P energy: -27.070 tors. eta vs tors. theta energy: -57.803 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: 5 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -546.809782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.809782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.809782 (E_RNA) where: Base-Base interactions energy: -358.585 where: short stacking energy: -166.198 Base-Backbone interact. energy: 0.727 local terms energy: -188.951585 where: bonds (distance) C4'-P energy: -45.506 bonds (distance) P-C4' energy: -41.312 flat angles C4'-P-C4' energy: -37.941 flat angles P-C4'-P energy: -25.885 tors. eta vs tors. theta energy: -38.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -277.562410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.562410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.562410 (E_RNA) where: Base-Base interactions energy: -119.027 where: short stacking energy: -86.259 Base-Backbone interact. energy: 0.578 local terms energy: -159.113308 where: bonds (distance) C4'-P energy: -53.872 bonds (distance) P-C4' energy: -51.236 flat angles C4'-P-C4' energy: -40.309 flat angles P-C4'-P energy: -16.619 tors. eta vs tors. theta energy: 2.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -245.997656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.997656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.997656 (E_RNA) where: Base-Base interactions energy: -87.558 where: short stacking energy: -60.192 Base-Backbone interact. energy: -1.315 local terms energy: -157.124633 where: bonds (distance) C4'-P energy: -46.765 bonds (distance) P-C4' energy: -54.548 flat angles C4'-P-C4' energy: -38.169 flat angles P-C4'-P energy: -19.511 tors. eta vs tors. theta energy: 1.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -226.307737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.307737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.307737 (E_RNA) where: Base-Base interactions energy: -76.706 where: short stacking energy: -71.744 Base-Backbone interact. energy: 0.286 local terms energy: -149.886935 where: bonds (distance) C4'-P energy: -41.814 bonds (distance) P-C4' energy: -49.350 flat angles C4'-P-C4' energy: -36.067 flat angles P-C4'-P energy: -16.075 tors. eta vs tors. theta energy: -6.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -851.750264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.750264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.750264 (E_RNA) where: Base-Base interactions energy: -580.471 where: short stacking energy: -267.042 Base-Backbone interact. energy: -2.318 local terms energy: -268.961144 where: bonds (distance) C4'-P energy: -45.886 bonds (distance) P-C4' energy: -51.881 flat angles C4'-P-C4' energy: -61.750 flat angles P-C4'-P energy: -28.416 tors. eta vs tors. theta energy: -81.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -865.404902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.404902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.404902 (E_RNA) where: Base-Base interactions energy: -595.556 where: short stacking energy: -258.887 Base-Backbone interact. energy: -0.579 local terms energy: -269.270482 where: bonds (distance) C4'-P energy: -49.516 bonds (distance) P-C4' energy: -54.018 flat angles C4'-P-C4' energy: -57.645 flat angles P-C4'-P energy: -31.856 tors. eta vs tors. theta energy: -76.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -764.758086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.758086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.758086 (E_RNA) where: Base-Base interactions energy: -504.413 where: short stacking energy: -216.655 Base-Backbone interact. energy: 0.666 local terms energy: -261.011102 where: bonds (distance) C4'-P energy: -50.935 bonds (distance) P-C4' energy: -42.985 flat angles C4'-P-C4' energy: -54.270 flat angles P-C4'-P energy: -46.230 tors. eta vs tors. theta energy: -66.591 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: 6 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -782.390073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.390073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.390073 (E_RNA) where: Base-Base interactions energy: -530.584 where: short stacking energy: -241.454 Base-Backbone interact. energy: -0.908 local terms energy: -250.898772 where: bonds (distance) C4'-P energy: -42.449 bonds (distance) P-C4' energy: -49.939 flat angles C4'-P-C4' energy: -59.685 flat angles P-C4'-P energy: -31.724 tors. eta vs tors. theta energy: -67.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -668.394341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.394341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.394341 (E_RNA) where: Base-Base interactions energy: -467.189 where: short stacking energy: -192.261 Base-Backbone interact. energy: -0.137 local terms energy: -201.068875 where: bonds (distance) C4'-P energy: -48.800 bonds (distance) P-C4' energy: -36.242 flat angles C4'-P-C4' energy: -40.035 flat angles P-C4'-P energy: -33.321 tors. eta vs tors. theta energy: -42.670 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: 9 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -655.621863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.621863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.621863 (E_RNA) where: Base-Base interactions energy: -430.116 where: short stacking energy: -207.630 Base-Backbone interact. energy: 0.561 local terms energy: -226.066759 where: bonds (distance) C4'-P energy: -47.431 bonds (distance) P-C4' energy: -39.535 flat angles C4'-P-C4' energy: -53.279 flat angles P-C4'-P energy: -30.339 tors. eta vs tors. theta energy: -55.483 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: 7, replica: 5 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -514.825311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.825311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.825311 (E_RNA) where: Base-Base interactions energy: -312.558 where: short stacking energy: -144.135 Base-Backbone interact. energy: -0.416 local terms energy: -201.850743 where: bonds (distance) C4'-P energy: -39.314 bonds (distance) P-C4' energy: -51.648 flat angles C4'-P-C4' energy: -43.789 flat angles P-C4'-P energy: -35.831 tors. eta vs tors. theta energy: -31.269 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: 121 Temperature: 1.250000 Total energy: -332.193337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.193337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.193337 (E_RNA) where: Base-Base interactions energy: -173.176 where: short stacking energy: -97.188 Base-Backbone interact. energy: -0.545 local terms energy: -158.472780 where: bonds (distance) C4'-P energy: -46.792 bonds (distance) P-C4' energy: -42.608 flat angles C4'-P-C4' energy: -43.071 flat angles P-C4'-P energy: -14.644 tors. eta vs tors. theta energy: -11.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -300.507103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.507103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.507103 (E_RNA) where: Base-Base interactions energy: -149.637 where: short stacking energy: -100.051 Base-Backbone interact. energy: -0.566 local terms energy: -150.303721 where: bonds (distance) C4'-P energy: -33.249 bonds (distance) P-C4' energy: -37.663 flat angles C4'-P-C4' energy: -41.636 flat angles P-C4'-P energy: -34.455 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: 10, replica: 4 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -245.331114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.331114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.331114 (E_RNA) where: Base-Base interactions energy: -67.539 where: short stacking energy: -65.896 Base-Backbone interact. energy: -1.059 local terms energy: -176.733880 where: bonds (distance) C4'-P energy: -39.984 bonds (distance) P-C4' energy: -57.909 flat angles C4'-P-C4' energy: -46.248 flat angles P-C4'-P energy: -31.225 tors. eta vs tors. theta energy: -1.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -888.138068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.138068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.138068 (E_RNA) where: Base-Base interactions energy: -613.720 where: short stacking energy: -259.056 Base-Backbone interact. energy: -0.994 local terms energy: -273.423246 where: bonds (distance) C4'-P energy: -54.164 bonds (distance) P-C4' energy: -46.740 flat angles C4'-P-C4' energy: -56.848 flat angles P-C4'-P energy: -37.257 tors. eta vs tors. theta energy: -78.414 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: 8 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -816.697481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.697481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.697481 (E_RNA) where: Base-Base interactions energy: -563.454 where: short stacking energy: -246.304 Base-Backbone interact. energy: -0.721 local terms energy: -252.522094 where: bonds (distance) C4'-P energy: -43.665 bonds (distance) P-C4' energy: -44.304 flat angles C4'-P-C4' energy: -54.276 flat angles P-C4'-P energy: -35.649 tors. eta vs tors. theta energy: -74.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -799.255507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.255507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.255507 (E_RNA) where: Base-Base interactions energy: -528.108 where: short stacking energy: -240.596 Base-Backbone interact. energy: -1.762 local terms energy: -269.385309 where: bonds (distance) C4'-P energy: -55.128 bonds (distance) P-C4' energy: -51.025 flat angles C4'-P-C4' energy: -55.876 flat angles P-C4'-P energy: -37.931 tors. eta vs tors. theta energy: -69.425 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: 4, replica: 1 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -753.269128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.269128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.269128 (E_RNA) where: Base-Base interactions energy: -511.832 where: short stacking energy: -225.861 Base-Backbone interact. energy: -0.072 local terms energy: -241.365057 where: bonds (distance) C4'-P energy: -47.930 bonds (distance) P-C4' energy: -43.410 flat angles C4'-P-C4' energy: -50.150 flat angles P-C4'-P energy: -37.082 tors. eta vs tors. theta energy: -62.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -689.159833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.159833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.159833 (E_RNA) where: Base-Base interactions energy: -451.539 where: short stacking energy: -217.584 Base-Backbone interact. energy: -0.475 local terms energy: -237.145750 where: bonds (distance) C4'-P energy: -45.495 bonds (distance) P-C4' energy: -46.013 flat angles C4'-P-C4' energy: -54.678 flat angles P-C4'-P energy: -35.993 tors. eta vs tors. theta energy: -54.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -672.703861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.703861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.703861 (E_RNA) where: Base-Base interactions energy: -437.722 where: short stacking energy: -183.023 Base-Backbone interact. energy: -1.279 local terms energy: -233.703202 where: bonds (distance) C4'-P energy: -47.199 bonds (distance) P-C4' energy: -51.147 flat angles C4'-P-C4' energy: -53.088 flat angles P-C4'-P energy: -29.741 tors. eta vs tors. theta energy: -52.528 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: 5 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -563.652548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.652548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.652548 (E_RNA) where: Base-Base interactions energy: -366.673 where: short stacking energy: -167.207 Base-Backbone interact. energy: -0.512 local terms energy: -196.467288 where: bonds (distance) C4'-P energy: -49.945 bonds (distance) P-C4' energy: -40.536 flat angles C4'-P-C4' energy: -51.925 flat angles P-C4'-P energy: -24.181 tors. eta vs tors. theta energy: -29.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -329.071198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.071198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.071198 (E_RNA) where: Base-Base interactions energy: -164.474 where: short stacking energy: -94.675 Base-Backbone interact. energy: -0.767 local terms energy: -163.829935 where: bonds (distance) C4'-P energy: -47.932 bonds (distance) P-C4' energy: -49.942 flat angles C4'-P-C4' energy: -33.055 flat angles P-C4'-P energy: -23.911 tors. eta vs tors. theta energy: -8.989 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: 4 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -230.788342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.788342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.788342 (E_RNA) where: Base-Base interactions energy: -71.601 where: short stacking energy: -52.701 Base-Backbone interact. energy: -0.653 local terms energy: -158.534524 where: bonds (distance) C4'-P energy: -45.170 bonds (distance) P-C4' energy: -46.050 flat angles C4'-P-C4' energy: -46.860 flat angles P-C4'-P energy: -23.283 tors. eta vs tors. theta energy: 2.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -255.725796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.725796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.725796 (E_RNA) where: Base-Base interactions energy: -123.685 where: short stacking energy: -79.133 Base-Backbone interact. energy: -0.023 local terms energy: -132.017795 where: bonds (distance) C4'-P energy: -36.209 bonds (distance) P-C4' energy: -41.754 flat angles C4'-P-C4' energy: -28.450 flat angles P-C4'-P energy: -21.038 tors. eta vs tors. theta energy: -4.565 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: 3 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -881.198716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.198716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.198716 (E_RNA) where: Base-Base interactions energy: -591.280 where: short stacking energy: -250.789 Base-Backbone interact. energy: -0.890 local terms energy: -289.028548 where: bonds (distance) C4'-P energy: -58.270 bonds (distance) P-C4' energy: -44.566 flat angles C4'-P-C4' energy: -58.970 flat angles P-C4'-P energy: -46.462 tors. eta vs tors. theta energy: -80.761 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: 8 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -828.004394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.004394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.004394 (E_RNA) where: Base-Base interactions energy: -549.293 where: short stacking energy: -244.868 Base-Backbone interact. energy: -1.167 local terms energy: -277.544341 where: bonds (distance) C4'-P energy: -54.222 bonds (distance) P-C4' energy: -55.388 flat angles C4'-P-C4' energy: -56.087 flat angles P-C4'-P energy: -38.072 tors. eta vs tors. theta energy: -73.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -800.060403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.060403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.060403 (E_RNA) where: Base-Base interactions energy: -547.456 where: short stacking energy: -238.208 Base-Backbone interact. energy: 1.733 local terms energy: -254.337568 where: bonds (distance) C4'-P energy: -51.869 bonds (distance) P-C4' energy: -51.781 flat angles C4'-P-C4' energy: -44.030 flat angles P-C4'-P energy: -29.843 tors. eta vs tors. theta energy: -76.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -739.373199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.373199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.373199 (E_RNA) where: Base-Base interactions energy: -507.120 where: short stacking energy: -249.895 Base-Backbone interact. energy: -0.651 local terms energy: -231.601912 where: bonds (distance) C4'-P energy: -37.223 bonds (distance) P-C4' energy: -41.222 flat angles C4'-P-C4' energy: -52.734 flat angles P-C4'-P energy: -34.200 tors. eta vs tors. theta energy: -66.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -663.379370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.379370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.379370 (E_RNA) where: Base-Base interactions energy: -443.892 where: short stacking energy: -208.732 Base-Backbone interact. energy: -2.333 local terms energy: -217.154457 where: bonds (distance) C4'-P energy: -40.155 bonds (distance) P-C4' energy: -38.768 flat angles C4'-P-C4' energy: -50.032 flat angles P-C4'-P energy: -36.003 tors. eta vs tors. theta energy: -52.195 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: 123 Temperature: 1.150000 Total energy: -638.583412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.583412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.583412 (E_RNA) where: Base-Base interactions energy: -417.219 where: short stacking energy: -182.279 Base-Backbone interact. energy: -0.242 local terms energy: -221.123226 where: bonds (distance) C4'-P energy: -37.439 bonds (distance) P-C4' energy: -46.303 flat angles C4'-P-C4' energy: -45.503 flat angles P-C4'-P energy: -34.554 tors. eta vs tors. theta energy: -57.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -590.896173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.896173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.896173 (E_RNA) where: Base-Base interactions energy: -363.474 where: short stacking energy: -180.468 Base-Backbone interact. energy: 1.325 local terms energy: -228.747669 where: bonds (distance) C4'-P energy: -45.849 bonds (distance) P-C4' energy: -49.777 flat angles C4'-P-C4' energy: -56.495 flat angles P-C4'-P energy: -32.514 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: 8, replica: 10 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -383.100045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.100045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.100045 (E_RNA) where: Base-Base interactions energy: -215.360 where: short stacking energy: -113.512 Base-Backbone interact. energy: -1.670 local terms energy: -166.070575 where: bonds (distance) C4'-P energy: -43.031 bonds (distance) P-C4' energy: -44.019 flat angles C4'-P-C4' energy: -50.686 flat angles P-C4'-P energy: -20.119 tors. eta vs tors. theta energy: -8.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -239.798474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.798474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.798474 (E_RNA) where: Base-Base interactions energy: -105.286 where: short stacking energy: -86.725 Base-Backbone interact. energy: 1.807 local terms energy: -136.319274 where: bonds (distance) C4'-P energy: -34.615 bonds (distance) P-C4' energy: -47.932 flat angles C4'-P-C4' energy: -33.143 flat angles P-C4'-P energy: -10.705 tors. eta vs tors. theta energy: -9.924 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: 10, replica: 2 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -232.330075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.330075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.330075 (E_RNA) where: Base-Base interactions energy: -96.375 where: short stacking energy: -58.838 Base-Backbone interact. energy: 2.616 local terms energy: -138.571175 where: bonds (distance) C4'-P energy: -44.047 bonds (distance) P-C4' energy: -39.564 flat angles C4'-P-C4' energy: -34.913 flat angles P-C4'-P energy: -26.659 tors. eta vs tors. theta energy: 6.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -880.401566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.401566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.401566 (E_RNA) where: Base-Base interactions energy: -604.364 where: short stacking energy: -253.686 Base-Backbone interact. energy: -0.659 local terms energy: -275.377686 where: bonds (distance) C4'-P energy: -54.973 bonds (distance) P-C4' energy: -47.258 flat angles C4'-P-C4' energy: -60.175 flat angles P-C4'-P energy: -38.241 tors. eta vs tors. theta energy: -74.730 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: 8 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -832.246924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.246924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.246924 (E_RNA) where: Base-Base interactions energy: -562.525 where: short stacking energy: -248.756 Base-Backbone interact. energy: -0.410 local terms energy: -269.312136 where: bonds (distance) C4'-P energy: -47.658 bonds (distance) P-C4' energy: -49.414 flat angles C4'-P-C4' energy: -62.987 flat angles P-C4'-P energy: -38.119 tors. eta vs tors. theta energy: -71.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -790.258737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.258737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.258737 (E_RNA) where: Base-Base interactions energy: -536.388 where: short stacking energy: -238.219 Base-Backbone interact. energy: -0.053 local terms energy: -253.818339 where: bonds (distance) C4'-P energy: -39.047 bonds (distance) P-C4' energy: -46.325 flat angles C4'-P-C4' energy: -55.463 flat angles P-C4'-P energy: -34.757 tors. eta vs tors. theta energy: -78.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -713.720036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.720036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.720036 (E_RNA) where: Base-Base interactions energy: -482.313 where: short stacking energy: -223.368 Base-Backbone interact. energy: 0.673 local terms energy: -232.080704 where: bonds (distance) C4'-P energy: -36.629 bonds (distance) P-C4' energy: -39.232 flat angles C4'-P-C4' energy: -54.127 flat angles P-C4'-P energy: -37.123 tors. eta vs tors. theta energy: -64.969 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: 9 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -629.962965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.962965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.962965 (E_RNA) where: Base-Base interactions energy: -402.322 where: short stacking energy: -194.388 Base-Backbone interact. energy: -0.770 local terms energy: -226.871285 where: bonds (distance) C4'-P energy: -47.661 bonds (distance) P-C4' energy: -52.090 flat angles C4'-P-C4' energy: -40.523 flat angles P-C4'-P energy: -37.859 tors. eta vs tors. theta energy: -48.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -610.201820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.201820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.201820 (E_RNA) where: Base-Base interactions energy: -396.705 where: short stacking energy: -167.347 Base-Backbone interact. energy: 1.530 local terms energy: -215.026131 where: bonds (distance) C4'-P energy: -47.797 bonds (distance) P-C4' energy: -52.089 flat angles C4'-P-C4' energy: -44.449 flat angles P-C4'-P energy: -28.726 tors. eta vs tors. theta energy: -41.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -630.089226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.089226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.089226 (E_RNA) where: Base-Base interactions energy: -405.995 where: short stacking energy: -200.372 Base-Backbone interact. energy: -0.467 local terms energy: -223.627808 where: bonds (distance) C4'-P energy: -53.866 bonds (distance) P-C4' energy: -48.785 flat angles C4'-P-C4' energy: -45.348 flat angles P-C4'-P energy: -22.990 tors. eta vs tors. theta energy: -52.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -365.945676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.945676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.945676 (E_RNA) where: Base-Base interactions energy: -216.444 where: short stacking energy: -99.956 Base-Backbone interact. energy: -0.762 local terms energy: -148.739066 where: bonds (distance) C4'-P energy: -37.206 bonds (distance) P-C4' energy: -40.873 flat angles C4'-P-C4' energy: -35.310 flat angles P-C4'-P energy: -22.955 tors. eta vs tors. theta energy: -12.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -243.565871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.565871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.565871 (E_RNA) where: Base-Base interactions energy: -101.261 where: short stacking energy: -78.377 Base-Backbone interact. energy: 1.823 local terms energy: -144.128722 where: bonds (distance) C4'-P energy: -37.420 bonds (distance) P-C4' energy: -51.889 flat angles C4'-P-C4' energy: -41.817 flat angles P-C4'-P energy: -13.965 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: 4 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -214.264800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.264800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.264800 (E_RNA) where: Base-Base interactions energy: -69.858 where: short stacking energy: -63.260 Base-Backbone interact. energy: -0.472 local terms energy: -143.934550 where: bonds (distance) C4'-P energy: -42.193 bonds (distance) P-C4' energy: -47.687 flat angles C4'-P-C4' energy: -40.973 flat angles P-C4'-P energy: -20.633 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: 1, replica: 3 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -895.132506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.132506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.132506 (E_RNA) where: Base-Base interactions energy: -621.857 where: short stacking energy: -275.842 Base-Backbone interact. energy: 1.768 local terms energy: -275.043224 where: bonds (distance) C4'-P energy: -51.472 bonds (distance) P-C4' energy: -55.538 flat angles C4'-P-C4' energy: -55.410 flat angles P-C4'-P energy: -31.297 tors. eta vs tors. theta energy: -81.325 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: 8 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -815.420442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.420442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.420442 (E_RNA) where: Base-Base interactions energy: -563.233 where: short stacking energy: -242.428 Base-Backbone interact. energy: -0.961 local terms energy: -251.226538 where: bonds (distance) C4'-P energy: -45.339 bonds (distance) P-C4' energy: -54.306 flat angles C4'-P-C4' energy: -50.254 flat angles P-C4'-P energy: -38.970 tors. eta vs tors. theta energy: -62.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -812.666631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.666631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.666631 (E_RNA) where: Base-Base interactions energy: -540.920 where: short stacking energy: -239.301 Base-Backbone interact. energy: 0.337 local terms energy: -272.082687 where: bonds (distance) C4'-P energy: -51.290 bonds (distance) P-C4' energy: -44.438 flat angles C4'-P-C4' energy: -58.874 flat angles P-C4'-P energy: -37.519 tors. eta vs tors. theta energy: -79.962 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: 1 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -714.096673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.096673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.096673 (E_RNA) where: Base-Base interactions energy: -480.677 where: short stacking energy: -214.601 Base-Backbone interact. energy: -0.789 local terms energy: -232.630466 where: bonds (distance) C4'-P energy: -38.801 bonds (distance) P-C4' energy: -42.599 flat angles C4'-P-C4' energy: -57.483 flat angles P-C4'-P energy: -34.095 tors. eta vs tors. theta energy: -59.653 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: 9 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -652.070348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.070348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.070348 (E_RNA) where: Base-Base interactions energy: -424.443 where: short stacking energy: -197.294 Base-Backbone interact. energy: -0.443 local terms energy: -227.183605 where: bonds (distance) C4'-P energy: -43.872 bonds (distance) P-C4' energy: -50.278 flat angles C4'-P-C4' energy: -52.531 flat angles P-C4'-P energy: -28.547 tors. eta vs tors. theta energy: -51.955 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: 5 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -657.749620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.749620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.749620 (E_RNA) where: Base-Base interactions energy: -425.589 where: short stacking energy: -203.189 Base-Backbone interact. energy: -2.239 local terms energy: -229.921918 where: bonds (distance) C4'-P energy: -49.759 bonds (distance) P-C4' energy: -50.101 flat angles C4'-P-C4' energy: -41.483 flat angles P-C4'-P energy: -36.552 tors. eta vs tors. theta energy: -52.028 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: 125 Temperature: 1.200000 Total energy: -612.025421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.025421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.025421 (E_RNA) where: Base-Base interactions energy: -405.895 where: short stacking energy: -196.375 Base-Backbone interact. energy: -0.704 local terms energy: -205.425600 where: bonds (distance) C4'-P energy: -43.695 bonds (distance) P-C4' energy: -43.845 flat angles C4'-P-C4' energy: -36.356 flat angles P-C4'-P energy: -21.557 tors. eta vs tors. theta energy: -59.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -376.209822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.209822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.209822 (E_RNA) where: Base-Base interactions energy: -225.630 where: short stacking energy: -117.227 Base-Backbone interact. energy: -0.404 local terms energy: -150.175189 where: bonds (distance) C4'-P energy: -45.968 bonds (distance) P-C4' energy: -39.777 flat angles C4'-P-C4' energy: -28.748 flat angles P-C4'-P energy: -17.494 tors. eta vs tors. theta energy: -18.188 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: 2 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -236.174742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.174742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.174742 (E_RNA) where: Base-Base interactions energy: -99.336 where: short stacking energy: -72.221 Base-Backbone interact. energy: -2.298 local terms energy: -134.540931 where: bonds (distance) C4'-P energy: -32.993 bonds (distance) P-C4' energy: -48.317 flat angles C4'-P-C4' energy: -33.773 flat angles P-C4'-P energy: -22.522 tors. eta vs tors. theta energy: 3.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -235.001295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.001295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.001295 (E_RNA) where: Base-Base interactions energy: -86.449 where: short stacking energy: -56.952 Base-Backbone interact. energy: 1.824 local terms energy: -150.376307 where: bonds (distance) C4'-P energy: -42.372 bonds (distance) P-C4' energy: -40.866 flat angles C4'-P-C4' energy: -35.922 flat angles P-C4'-P energy: -32.708 tors. eta vs tors. theta energy: 1.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -894.662580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.662580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.662580 (E_RNA) where: Base-Base interactions energy: -605.062 where: short stacking energy: -258.772 Base-Backbone interact. energy: -1.727 local terms energy: -287.873701 where: bonds (distance) C4'-P energy: -51.915 bonds (distance) P-C4' energy: -58.560 flat angles C4'-P-C4' energy: -54.874 flat angles P-C4'-P energy: -42.355 tors. eta vs tors. theta energy: -80.169 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: 2, replica: 8 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -831.763422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.763422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.763422 (E_RNA) where: Base-Base interactions energy: -572.989 where: short stacking energy: -237.273 Base-Backbone interact. energy: -1.598 local terms energy: -257.177087 where: bonds (distance) C4'-P energy: -45.822 bonds (distance) P-C4' energy: -52.890 flat angles C4'-P-C4' energy: -60.148 flat angles P-C4'-P energy: -38.659 tors. eta vs tors. theta energy: -59.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -806.727598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.727598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.727598 (E_RNA) where: Base-Base interactions energy: -540.604 where: short stacking energy: -250.580 Base-Backbone interact. energy: -0.407 local terms energy: -265.716316 where: bonds (distance) C4'-P energy: -48.153 bonds (distance) P-C4' energy: -53.465 flat angles C4'-P-C4' energy: -56.978 flat angles P-C4'-P energy: -33.769 tors. eta vs tors. theta energy: -73.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -699.765386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.765386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.765386 (E_RNA) where: Base-Base interactions energy: -461.551 where: short stacking energy: -218.981 Base-Backbone interact. energy: -1.029 local terms energy: -237.185335 where: bonds (distance) C4'-P energy: -50.824 bonds (distance) P-C4' energy: -45.543 flat angles C4'-P-C4' energy: -54.463 flat angles P-C4'-P energy: -27.446 tors. eta vs tors. theta energy: -58.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -694.558021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.558021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.558021 (E_RNA) where: Base-Base interactions energy: -457.698 where: short stacking energy: -196.753 Base-Backbone interact. energy: -2.501 local terms energy: -234.359312 where: bonds (distance) C4'-P energy: -43.932 bonds (distance) P-C4' energy: -50.823 flat angles C4'-P-C4' energy: -53.761 flat angles P-C4'-P energy: -40.295 tors. eta vs tors. theta energy: -45.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -629.868467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.868467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.868467 (E_RNA) where: Base-Base interactions energy: -402.736 where: short stacking energy: -204.045 Base-Backbone interact. energy: -0.739 local terms energy: -226.393355 where: bonds (distance) C4'-P energy: -43.653 bonds (distance) P-C4' energy: -44.386 flat angles C4'-P-C4' energy: -46.457 flat angles P-C4'-P energy: -37.401 tors. eta vs tors. theta energy: -54.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -611.184413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.184413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.184413 (E_RNA) where: Base-Base interactions energy: -410.168 where: short stacking energy: -178.489 Base-Backbone interact. energy: 1.114 local terms energy: -202.129598 where: bonds (distance) C4'-P energy: -30.752 bonds (distance) P-C4' energy: -47.401 flat angles C4'-P-C4' energy: -53.081 flat angles P-C4'-P energy: -26.388 tors. eta vs tors. theta energy: -44.508 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: 10 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -394.317287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.317287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.317287 (E_RNA) where: Base-Base interactions energy: -219.410 where: short stacking energy: -103.153 Base-Backbone interact. energy: 1.536 local terms energy: -176.443892 where: bonds (distance) C4'-P energy: -43.830 bonds (distance) P-C4' energy: -53.524 flat angles C4'-P-C4' energy: -39.535 flat angles P-C4'-P energy: -25.666 tors. eta vs tors. theta energy: -13.889 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: 4 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -241.761063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.761063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.761063 (E_RNA) where: Base-Base interactions energy: -91.538 where: short stacking energy: -86.505 Base-Backbone interact. energy: 1.710 local terms energy: -151.933517 where: bonds (distance) C4'-P energy: -38.434 bonds (distance) P-C4' energy: -44.446 flat angles C4'-P-C4' energy: -41.055 flat angles P-C4'-P energy: -30.438 tors. eta vs tors. theta energy: 2.440 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: 2 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -229.392136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.392136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.392136 (E_RNA) where: Base-Base interactions energy: -101.725 where: short stacking energy: -65.872 Base-Backbone interact. energy: 3.168 local terms energy: -130.834859 where: bonds (distance) C4'-P energy: -31.312 bonds (distance) P-C4' energy: -38.858 flat angles C4'-P-C4' energy: -34.511 flat angles P-C4'-P energy: -29.272 tors. eta vs tors. theta energy: 3.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -891.026206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.026206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.026206 (E_RNA) where: Base-Base interactions energy: -605.277 where: short stacking energy: -257.596 Base-Backbone interact. energy: -1.148 local terms energy: -284.601354 where: bonds (distance) C4'-P energy: -50.724 bonds (distance) P-C4' energy: -47.995 flat angles C4'-P-C4' energy: -60.382 flat angles P-C4'-P energy: -42.997 tors. eta vs tors. theta energy: -82.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -815.637770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.637770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.637770 (E_RNA) where: Base-Base interactions energy: -562.603 where: short stacking energy: -233.916 Base-Backbone interact. energy: -0.094 local terms energy: -252.940437 where: bonds (distance) C4'-P energy: -45.312 bonds (distance) P-C4' energy: -44.736 flat angles C4'-P-C4' energy: -58.526 flat angles P-C4'-P energy: -34.914 tors. eta vs tors. theta energy: -69.453 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: 6 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -777.397538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.397538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.397538 (E_RNA) where: Base-Base interactions energy: -527.543 where: short stacking energy: -232.210 Base-Backbone interact. energy: 1.263 local terms energy: -251.117868 where: bonds (distance) C4'-P energy: -44.984 bonds (distance) P-C4' energy: -53.150 flat angles C4'-P-C4' energy: -56.437 flat angles P-C4'-P energy: -29.794 tors. eta vs tors. theta energy: -66.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -708.399655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.399655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.399655 (E_RNA) where: Base-Base interactions energy: -476.262 where: short stacking energy: -212.099 Base-Backbone interact. energy: -1.475 local terms energy: -230.663115 where: bonds (distance) C4'-P energy: -45.403 bonds (distance) P-C4' energy: -52.342 flat angles C4'-P-C4' energy: -44.436 flat angles P-C4'-P energy: -30.132 tors. eta vs tors. theta energy: -58.350 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: 1 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -673.233183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.233183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.233183 (E_RNA) where: Base-Base interactions energy: -437.347 where: short stacking energy: -199.136 Base-Backbone interact. energy: -0.586 local terms energy: -235.300097 where: bonds (distance) C4'-P energy: -49.925 bonds (distance) P-C4' energy: -45.102 flat angles C4'-P-C4' energy: -51.000 flat angles P-C4'-P energy: -36.808 tors. eta vs tors. theta energy: -52.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -597.746781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.746781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.746781 (E_RNA) where: Base-Base interactions energy: -398.071 where: short stacking energy: -180.697 Base-Backbone interact. energy: -1.076 local terms energy: -198.600603 where: bonds (distance) C4'-P energy: -48.907 bonds (distance) P-C4' energy: -40.307 flat angles C4'-P-C4' energy: -54.001 flat angles P-C4'-P energy: -19.591 tors. eta vs tors. theta energy: -35.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -590.377186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.377186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.377186 (E_RNA) where: Base-Base interactions energy: -388.722 where: short stacking energy: -178.971 Base-Backbone interact. energy: -0.690 local terms energy: -200.964800 where: bonds (distance) C4'-P energy: -46.527 bonds (distance) P-C4' energy: -38.592 flat angles C4'-P-C4' energy: -46.871 flat angles P-C4'-P energy: -27.806 tors. eta vs tors. theta energy: -41.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -414.493358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.493358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.493358 (E_RNA) where: Base-Base interactions energy: -237.614 where: short stacking energy: -106.189 Base-Backbone interact. energy: -0.711 local terms energy: -176.168482 where: bonds (distance) C4'-P energy: -27.180 bonds (distance) P-C4' energy: -53.920 flat angles C4'-P-C4' energy: -44.570 flat angles P-C4'-P energy: -27.360 tors. eta vs tors. theta energy: -23.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -241.019446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.019446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.019446 (E_RNA) where: Base-Base interactions energy: -94.724 where: short stacking energy: -70.187 Base-Backbone interact. energy: -0.424 local terms energy: -145.871688 where: bonds (distance) C4'-P energy: -35.485 bonds (distance) P-C4' energy: -50.846 flat angles C4'-P-C4' energy: -47.382 flat angles P-C4'-P energy: -17.456 tors. eta vs tors. theta energy: 5.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -218.894473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.894473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.894473 (E_RNA) where: Base-Base interactions energy: -77.588 where: short stacking energy: -53.014 Base-Backbone interact. energy: -0.687 local terms energy: -140.619500 where: bonds (distance) C4'-P energy: -38.231 bonds (distance) P-C4' energy: -48.979 flat angles C4'-P-C4' energy: -40.615 flat angles P-C4'-P energy: -25.018 tors. eta vs tors. theta energy: 12.224 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: 3 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -872.602250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.602250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.602250 (E_RNA) where: Base-Base interactions energy: -601.886 where: short stacking energy: -257.355 Base-Backbone interact. energy: -0.653 local terms energy: -270.063884 where: bonds (distance) C4'-P energy: -45.390 bonds (distance) P-C4' energy: -49.674 flat angles C4'-P-C4' energy: -60.630 flat angles P-C4'-P energy: -34.556 tors. eta vs tors. theta energy: -79.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -823.774130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.774130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.774130 (E_RNA) where: Base-Base interactions energy: -558.741 where: short stacking energy: -241.395 Base-Backbone interact. energy: -1.005 local terms energy: -264.027576 where: bonds (distance) C4'-P energy: -47.464 bonds (distance) P-C4' energy: -53.679 flat angles C4'-P-C4' energy: -50.224 flat angles P-C4'-P energy: -39.673 tors. eta vs tors. theta energy: -72.987 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: 128 Temperature: 1.000000 Total energy: -755.162312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.162312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.162312 (E_RNA) where: Base-Base interactions energy: -527.966 where: short stacking energy: -224.449 Base-Backbone interact. energy: -2.414 local terms energy: -224.782028 where: bonds (distance) C4'-P energy: -42.880 bonds (distance) P-C4' energy: -46.569 flat angles C4'-P-C4' energy: -55.922 flat angles P-C4'-P energy: -22.340 tors. eta vs tors. theta energy: -57.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -765.083388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.083388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.083388 (E_RNA) where: Base-Base interactions energy: -531.612 where: short stacking energy: -203.826 Base-Backbone interact. energy: -0.933 local terms energy: -232.538695 where: bonds (distance) C4'-P energy: -50.108 bonds (distance) P-C4' energy: -44.235 flat angles C4'-P-C4' energy: -50.607 flat angles P-C4'-P energy: -29.022 tors. eta vs tors. theta energy: -58.568 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: 5, replica: 1 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -702.056027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.056027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.056027 (E_RNA) where: Base-Base interactions energy: -472.995 where: short stacking energy: -217.510 Base-Backbone interact. energy: -0.309 local terms energy: -228.751426 where: bonds (distance) C4'-P energy: -39.115 bonds (distance) P-C4' energy: -55.805 flat angles C4'-P-C4' energy: -53.856 flat angles P-C4'-P energy: -27.744 tors. eta vs tors. theta energy: -52.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -577.257414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.257414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.257414 (E_RNA) where: Base-Base interactions energy: -361.368 where: short stacking energy: -165.425 Base-Backbone interact. energy: -0.789 local terms energy: -215.101049 where: bonds (distance) C4'-P energy: -46.588 bonds (distance) P-C4' energy: -47.869 flat angles C4'-P-C4' energy: -50.301 flat angles P-C4'-P energy: -34.066 tors. eta vs tors. theta energy: -36.278 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: 7, replica: 9 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -600.114062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.114062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.114062 (E_RNA) where: Base-Base interactions energy: -380.924 where: short stacking energy: -182.610 Base-Backbone interact. energy: -1.081 local terms energy: -218.108922 where: bonds (distance) C4'-P energy: -49.119 bonds (distance) P-C4' energy: -42.184 flat angles C4'-P-C4' energy: -42.135 flat angles P-C4'-P energy: -44.726 tors. eta vs tors. theta energy: -39.945 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: 8, replica: 10 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -454.728489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.728489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.728489 (E_RNA) where: Base-Base interactions energy: -266.101 where: short stacking energy: -121.338 Base-Backbone interact. energy: -1.450 local terms energy: -187.177272 where: bonds (distance) C4'-P energy: -53.342 bonds (distance) P-C4' energy: -46.374 flat angles C4'-P-C4' energy: -47.929 flat angles P-C4'-P energy: -25.511 tors. eta vs tors. theta energy: -14.021 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: 4 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -270.155980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.155980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.155980 (E_RNA) where: Base-Base interactions energy: -111.792 where: short stacking energy: -69.395 Base-Backbone interact. energy: -0.947 local terms energy: -157.416133 where: bonds (distance) C4'-P energy: -45.452 bonds (distance) P-C4' energy: -55.803 flat angles C4'-P-C4' energy: -43.338 flat angles P-C4'-P energy: -13.867 tors. eta vs tors. theta energy: 1.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -240.385641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.385641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.385641 (E_RNA) where: Base-Base interactions energy: -90.066 where: short stacking energy: -68.095 Base-Backbone interact. energy: 0.330 local terms energy: -150.649146 where: bonds (distance) C4'-P energy: -40.980 bonds (distance) P-C4' energy: -50.685 flat angles C4'-P-C4' energy: -36.276 flat angles P-C4'-P energy: -31.776 tors. eta vs tors. theta energy: 9.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -886.393520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.393520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.393520 (E_RNA) where: Base-Base interactions energy: -619.188 where: short stacking energy: -268.290 Base-Backbone interact. energy: -1.553 local terms energy: -265.653129 where: bonds (distance) C4'-P energy: -43.795 bonds (distance) P-C4' energy: -56.708 flat angles C4'-P-C4' energy: -57.693 flat angles P-C4'-P energy: -34.594 tors. eta vs tors. theta energy: -72.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -809.939055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.939055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.939055 (E_RNA) where: Base-Base interactions energy: -552.207 where: short stacking energy: -249.745 Base-Backbone interact. energy: -1.632 local terms energy: -256.099510 where: bonds (distance) C4'-P energy: -45.523 bonds (distance) P-C4' energy: -48.463 flat angles C4'-P-C4' energy: -56.980 flat angles P-C4'-P energy: -38.518 tors. eta vs tors. theta energy: -66.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -768.157849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.157849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.157849 (E_RNA) where: Base-Base interactions energy: -515.137 where: short stacking energy: -227.063 Base-Backbone interact. energy: -2.190 local terms energy: -250.831113 where: bonds (distance) C4'-P energy: -48.934 bonds (distance) P-C4' energy: -52.102 flat angles C4'-P-C4' energy: -53.344 flat angles P-C4'-P energy: -34.200 tors. eta vs tors. theta energy: -62.252 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: 6 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -773.525544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.525544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.525544 (E_RNA) where: Base-Base interactions energy: -502.887 where: short stacking energy: -229.619 Base-Backbone interact. energy: -2.175 local terms energy: -268.463413 where: bonds (distance) C4'-P energy: -47.631 bonds (distance) P-C4' energy: -52.007 flat angles C4'-P-C4' energy: -55.686 flat angles P-C4'-P energy: -45.356 tors. eta vs tors. theta energy: -67.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -701.864121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.864121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.864121 (E_RNA) where: Base-Base interactions energy: -467.865 where: short stacking energy: -212.702 Base-Backbone interact. energy: -0.336 local terms energy: -233.663029 where: bonds (distance) C4'-P energy: -40.799 bonds (distance) P-C4' energy: -57.057 flat angles C4'-P-C4' energy: -46.304 flat angles P-C4'-P energy: -32.907 tors. eta vs tors. theta energy: -56.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -598.542347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.542347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.542347 (E_RNA) where: Base-Base interactions energy: -390.917 where: short stacking energy: -170.143 Base-Backbone interact. energy: -0.999 local terms energy: -206.625717 where: bonds (distance) C4'-P energy: -44.779 bonds (distance) P-C4' energy: -42.164 flat angles C4'-P-C4' energy: -46.479 flat angles P-C4'-P energy: -36.828 tors. eta vs tors. theta energy: -36.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -561.788774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.788774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.788774 (E_RNA) where: Base-Base interactions energy: -332.382 where: short stacking energy: -151.248 Base-Backbone interact. energy: -1.253 local terms energy: -228.154179 where: bonds (distance) C4'-P energy: -51.287 bonds (distance) P-C4' energy: -59.577 flat angles C4'-P-C4' energy: -45.522 flat angles P-C4'-P energy: -28.501 tors. eta vs tors. theta energy: -43.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -453.809825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.809825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.809825 (E_RNA) where: Base-Base interactions energy: -276.450 where: short stacking energy: -133.240 Base-Backbone interact. energy: -1.290 local terms energy: -176.069212 where: bonds (distance) C4'-P energy: -36.159 bonds (distance) P-C4' energy: -43.946 flat angles C4'-P-C4' energy: -41.183 flat angles P-C4'-P energy: -25.035 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: 9, replica: 4 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -242.763244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.763244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.763244 (E_RNA) where: Base-Base interactions energy: -96.085 where: short stacking energy: -80.469 Base-Backbone interact. energy: 1.314 local terms energy: -147.992726 where: bonds (distance) C4'-P energy: -43.834 bonds (distance) P-C4' energy: -44.418 flat angles C4'-P-C4' energy: -35.431 flat angles P-C4'-P energy: -20.846 tors. eta vs tors. theta energy: -3.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -238.112515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.112515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.112515 (E_RNA) where: Base-Base interactions energy: -79.499 where: short stacking energy: -49.294 Base-Backbone interact. energy: -0.867 local terms energy: -157.746985 where: bonds (distance) C4'-P energy: -44.043 bonds (distance) P-C4' energy: -45.861 flat angles C4'-P-C4' energy: -40.197 flat angles P-C4'-P energy: -31.225 tors. eta vs tors. theta energy: 3.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -878.663490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.663490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.663490 (E_RNA) where: Base-Base interactions energy: -608.430 where: short stacking energy: -260.003 Base-Backbone interact. energy: -0.254 local terms energy: -269.979639 where: bonds (distance) C4'-P energy: -45.035 bonds (distance) P-C4' energy: -53.771 flat angles C4'-P-C4' energy: -55.234 flat angles P-C4'-P energy: -42.878 tors. eta vs tors. theta energy: -73.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -831.744633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.744633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.744633 (E_RNA) where: Base-Base interactions energy: -565.123 where: short stacking energy: -248.868 Base-Backbone interact. energy: -1.931 local terms energy: -264.691329 where: bonds (distance) C4'-P energy: -43.652 bonds (distance) P-C4' energy: -49.007 flat angles C4'-P-C4' energy: -55.122 flat angles P-C4'-P energy: -46.157 tors. eta vs tors. theta energy: -70.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -795.437199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.437199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.437199 (E_RNA) where: Base-Base interactions energy: -528.403 where: short stacking energy: -229.896 Base-Backbone interact. energy: -1.012 local terms energy: -266.022510 where: bonds (distance) C4'-P energy: -50.832 bonds (distance) P-C4' energy: -55.249 flat angles C4'-P-C4' energy: -54.741 flat angles P-C4'-P energy: -37.848 tors. eta vs tors. theta energy: -67.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -742.005639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.005639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.005639 (E_RNA) where: Base-Base interactions energy: -504.162 where: short stacking energy: -216.519 Base-Backbone interact. energy: -1.822 local terms energy: -236.020949 where: bonds (distance) C4'-P energy: -45.239 bonds (distance) P-C4' energy: -51.254 flat angles C4'-P-C4' energy: -54.225 flat angles P-C4'-P energy: -29.176 tors. eta vs tors. theta energy: -56.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -708.205644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.205644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.205644 (E_RNA) where: Base-Base interactions energy: -473.580 where: short stacking energy: -223.487 Base-Backbone interact. energy: -0.663 local terms energy: -233.962071 where: bonds (distance) C4'-P energy: -44.916 bonds (distance) P-C4' energy: -41.190 flat angles C4'-P-C4' energy: -51.521 flat angles P-C4'-P energy: -42.748 tors. eta vs tors. theta energy: -53.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -630.379390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.379390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.379390 (E_RNA) where: Base-Base interactions energy: -408.911 where: short stacking energy: -200.384 Base-Backbone interact. energy: 0.548 local terms energy: -222.015791 where: bonds (distance) C4'-P energy: -46.586 bonds (distance) P-C4' energy: -40.548 flat angles C4'-P-C4' energy: -53.454 flat angles P-C4'-P energy: -30.690 tors. eta vs tors. theta energy: -50.737 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: 130 Temperature: 1.200000 Total energy: -532.442767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.442767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.442767 (E_RNA) where: Base-Base interactions energy: -332.742 where: short stacking energy: -164.344 Base-Backbone interact. energy: -1.495 local terms energy: -198.205703 where: bonds (distance) C4'-P energy: -41.417 bonds (distance) P-C4' energy: -46.770 flat angles C4'-P-C4' energy: -49.142 flat angles P-C4'-P energy: -23.388 tors. eta vs tors. theta energy: -37.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -448.300183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.300183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.300183 (E_RNA) where: Base-Base interactions energy: -276.843 where: short stacking energy: -130.790 Base-Backbone interact. energy: -1.022 local terms energy: -170.434709 where: bonds (distance) C4'-P energy: -34.166 bonds (distance) P-C4' energy: -46.789 flat angles C4'-P-C4' energy: -39.726 flat angles P-C4'-P energy: -27.987 tors. eta vs tors. theta energy: -21.767 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: 4 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -232.567846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.567846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.567846 (E_RNA) where: Base-Base interactions energy: -84.637 where: short stacking energy: -76.577 Base-Backbone interact. energy: -1.107 local terms energy: -146.823614 where: bonds (distance) C4'-P energy: -45.062 bonds (distance) P-C4' energy: -42.820 flat angles C4'-P-C4' energy: -42.777 flat angles P-C4'-P energy: -21.917 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: 10, replica: 2 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -219.296991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.296991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.296991 (E_RNA) where: Base-Base interactions energy: -89.053 where: short stacking energy: -64.143 Base-Backbone interact. energy: 1.356 local terms energy: -131.599705 where: bonds (distance) C4'-P energy: -28.785 bonds (distance) P-C4' energy: -37.817 flat angles C4'-P-C4' energy: -38.296 flat angles P-C4'-P energy: -36.022 tors. eta vs tors. theta energy: 9.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -871.071007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.071007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.071007 (E_RNA) where: Base-Base interactions energy: -600.867 where: short stacking energy: -259.155 Base-Backbone interact. energy: -0.303 local terms energy: -269.901378 where: bonds (distance) C4'-P energy: -54.293 bonds (distance) P-C4' energy: -52.864 flat angles C4'-P-C4' energy: -61.215 flat angles P-C4'-P energy: -30.350 tors. eta vs tors. theta energy: -71.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -829.562213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.562213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.562213 (E_RNA) where: Base-Base interactions energy: -562.726 where: short stacking energy: -242.685 Base-Backbone interact. energy: 2.288 local terms energy: -269.124249 where: bonds (distance) C4'-P energy: -50.239 bonds (distance) P-C4' energy: -54.245 flat angles C4'-P-C4' energy: -58.745 flat angles P-C4'-P energy: -42.332 tors. eta vs tors. theta energy: -63.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -785.303383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.303383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.303383 (E_RNA) where: Base-Base interactions energy: -524.732 where: short stacking energy: -230.806 Base-Backbone interact. energy: -1.019 local terms energy: -259.551987 where: bonds (distance) C4'-P energy: -53.117 bonds (distance) P-C4' energy: -45.920 flat angles C4'-P-C4' energy: -56.457 flat angles P-C4'-P energy: -33.759 tors. eta vs tors. theta energy: -70.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -716.554328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.554328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.554328 (E_RNA) where: Base-Base interactions energy: -477.189 where: short stacking energy: -215.595 Base-Backbone interact. energy: 0.480 local terms energy: -239.845579 where: bonds (distance) C4'-P energy: -35.027 bonds (distance) P-C4' energy: -49.635 flat angles C4'-P-C4' energy: -55.276 flat angles P-C4'-P energy: -40.727 tors. eta vs tors. theta energy: -59.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -741.027026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.027026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.027026 (E_RNA) where: Base-Base interactions energy: -490.091 where: short stacking energy: -223.411 Base-Backbone interact. energy: -2.278 local terms energy: -248.657056 where: bonds (distance) C4'-P energy: -44.797 bonds (distance) P-C4' energy: -51.808 flat angles C4'-P-C4' energy: -52.225 flat angles P-C4'-P energy: -32.137 tors. eta vs tors. theta energy: -67.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -604.059862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.059862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.059862 (E_RNA) where: Base-Base interactions energy: -377.775 where: short stacking energy: -175.177 Base-Backbone interact. energy: 0.763 local terms energy: -227.047509 where: bonds (distance) C4'-P energy: -48.951 bonds (distance) P-C4' energy: -50.057 flat angles C4'-P-C4' energy: -55.379 flat angles P-C4'-P energy: -30.790 tors. eta vs tors. theta energy: -41.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -533.311361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.311361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.311361 (E_RNA) where: Base-Base interactions energy: -319.318 where: short stacking energy: -145.674 Base-Backbone interact. energy: -1.032 local terms energy: -212.961387 where: bonds (distance) C4'-P energy: -41.111 bonds (distance) P-C4' energy: -51.397 flat angles C4'-P-C4' energy: -52.220 flat angles P-C4'-P energy: -29.731 tors. eta vs tors. theta energy: -38.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -471.704374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.704374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.704374 (E_RNA) where: Base-Base interactions energy: -294.336 where: short stacking energy: -154.198 Base-Backbone interact. energy: 0.337 local terms energy: -177.705961 where: bonds (distance) C4'-P energy: -38.224 bonds (distance) P-C4' energy: -47.226 flat angles C4'-P-C4' energy: -39.448 flat angles P-C4'-P energy: -26.073 tors. eta vs tors. theta energy: -26.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -245.288596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.288596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.288596 (E_RNA) where: Base-Base interactions energy: -97.824 where: short stacking energy: -69.539 Base-Backbone interact. energy: -0.004 local terms energy: -147.460547 where: bonds (distance) C4'-P energy: -38.713 bonds (distance) P-C4' energy: -50.760 flat angles C4'-P-C4' energy: -33.910 flat angles P-C4'-P energy: -28.787 tors. eta vs tors. theta energy: 4.710 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: 2 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -224.982853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.982853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.982853 (E_RNA) where: Base-Base interactions energy: -93.689 where: short stacking energy: -78.944 Base-Backbone interact. energy: 3.878 local terms energy: -135.172231 where: bonds (distance) C4'-P energy: -29.130 bonds (distance) P-C4' energy: -52.125 flat angles C4'-P-C4' energy: -28.776 flat angles P-C4'-P energy: -21.611 tors. eta vs tors. theta energy: -3.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -873.061167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.061167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.061167 (E_RNA) where: Base-Base interactions energy: -598.665 where: short stacking energy: -249.328 Base-Backbone interact. energy: -2.573 local terms energy: -271.822660 where: bonds (distance) C4'-P energy: -50.802 bonds (distance) P-C4' energy: -48.801 flat angles C4'-P-C4' energy: -61.212 flat angles P-C4'-P energy: -37.490 tors. eta vs tors. theta energy: -73.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -821.398034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.398034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.398034 (E_RNA) where: Base-Base interactions energy: -554.216 where: short stacking energy: -242.553 Base-Backbone interact. energy: -0.603 local terms energy: -266.579121 where: bonds (distance) C4'-P energy: -47.659 bonds (distance) P-C4' energy: -59.884 flat angles C4'-P-C4' energy: -52.778 flat angles P-C4'-P energy: -42.634 tors. eta vs tors. theta energy: -63.624 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: 6 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -768.244073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.244073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.244073 (E_RNA) where: Base-Base interactions energy: -532.986 where: short stacking energy: -232.210 Base-Backbone interact. energy: 1.854 local terms energy: -237.111818 where: bonds (distance) C4'-P energy: -50.996 bonds (distance) P-C4' energy: -41.640 flat angles C4'-P-C4' energy: -46.337 flat angles P-C4'-P energy: -32.107 tors. eta vs tors. theta energy: -66.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -714.558517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.558517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.558517 (E_RNA) where: Base-Base interactions energy: -484.091 where: short stacking energy: -226.195 Base-Backbone interact. energy: 0.172 local terms energy: -230.638847 where: bonds (distance) C4'-P energy: -45.181 bonds (distance) P-C4' energy: -35.211 flat angles C4'-P-C4' energy: -58.506 flat angles P-C4'-P energy: -31.665 tors. eta vs tors. theta energy: -60.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -722.206268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.206268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.206268 (E_RNA) where: Base-Base interactions energy: -486.809 where: short stacking energy: -222.978 Base-Backbone interact. energy: -0.804 local terms energy: -234.592633 where: bonds (distance) C4'-P energy: -35.193 bonds (distance) P-C4' energy: -45.196 flat angles C4'-P-C4' energy: -54.044 flat angles P-C4'-P energy: -38.519 tors. eta vs tors. theta energy: -61.641 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: 9 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -634.345055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.345055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.345055 (E_RNA) where: Base-Base interactions energy: -420.623 where: short stacking energy: -196.358 Base-Backbone interact. energy: -0.488 local terms energy: -213.234550 where: bonds (distance) C4'-P energy: -33.151 bonds (distance) P-C4' energy: -49.657 flat angles C4'-P-C4' energy: -54.412 flat angles P-C4'-P energy: -25.924 tors. eta vs tors. theta energy: -50.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -570.678849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.678849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.678849 (E_RNA) where: Base-Base interactions energy: -364.405 where: short stacking energy: -159.717 Base-Backbone interact. energy: -0.283 local terms energy: -205.991270 where: bonds (distance) C4'-P energy: -35.424 bonds (distance) P-C4' energy: -45.741 flat angles C4'-P-C4' energy: -49.760 flat angles P-C4'-P energy: -35.815 tors. eta vs tors. theta energy: -39.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -459.309344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.309344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.309344 (E_RNA) where: Base-Base interactions energy: -266.213 where: short stacking energy: -136.731 Base-Backbone interact. energy: 2.488 local terms energy: -195.584148 where: bonds (distance) C4'-P energy: -54.502 bonds (distance) P-C4' energy: -43.893 flat angles C4'-P-C4' energy: -33.872 flat angles P-C4'-P energy: -29.378 tors. eta vs tors. theta energy: -33.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -266.118485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.118485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.118485 (E_RNA) where: Base-Base interactions energy: -114.243 where: short stacking energy: -81.148 Base-Backbone interact. energy: -0.072 local terms energy: -151.803847 where: bonds (distance) C4'-P energy: -53.645 bonds (distance) P-C4' energy: -41.900 flat angles C4'-P-C4' energy: -32.046 flat angles P-C4'-P energy: -11.952 tors. eta vs tors. theta energy: -12.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -243.473529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.473529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.473529 (E_RNA) where: Base-Base interactions energy: -116.848 where: short stacking energy: -76.590 Base-Backbone interact. energy: 3.628 local terms energy: -130.253474 where: bonds (distance) C4'-P energy: -34.438 bonds (distance) P-C4' energy: -45.885 flat angles C4'-P-C4' energy: -36.859 flat angles P-C4'-P energy: -16.500 tors. eta vs tors. theta energy: 3.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -877.777028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.777028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.777028 (E_RNA) where: Base-Base interactions energy: -614.544 where: short stacking energy: -251.651 Base-Backbone interact. energy: -0.808 local terms energy: -262.425351 where: bonds (distance) C4'-P energy: -44.022 bonds (distance) P-C4' energy: -44.381 flat angles C4'-P-C4' energy: -56.772 flat angles P-C4'-P energy: -37.878 tors. eta vs tors. theta energy: -79.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -830.739841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.739841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.739841 (E_RNA) where: Base-Base interactions energy: -572.532 where: short stacking energy: -245.914 Base-Backbone interact. energy: -0.970 local terms energy: -257.237718 where: bonds (distance) C4'-P energy: -41.938 bonds (distance) P-C4' energy: -50.428 flat angles C4'-P-C4' energy: -53.794 flat angles P-C4'-P energy: -40.379 tors. eta vs tors. theta energy: -70.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -757.988262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.988262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.988262 (E_RNA) where: Base-Base interactions energy: -527.790 where: short stacking energy: -231.783 Base-Backbone interact. energy: -0.415 local terms energy: -229.783517 where: bonds (distance) C4'-P energy: -37.500 bonds (distance) P-C4' energy: -51.060 flat angles C4'-P-C4' energy: -43.368 flat angles P-C4'-P energy: -30.617 tors. eta vs tors. theta energy: -67.239 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: 4, replica: 5 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -721.867132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.867132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.867132 (E_RNA) where: Base-Base interactions energy: -471.201 where: short stacking energy: -223.453 Base-Backbone interact. energy: -0.724 local terms energy: -249.942158 where: bonds (distance) C4'-P energy: -45.958 bonds (distance) P-C4' energy: -44.903 flat angles C4'-P-C4' energy: -52.971 flat angles P-C4'-P energy: -40.558 tors. eta vs tors. theta energy: -65.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -682.726062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.726062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.726062 (E_RNA) where: Base-Base interactions energy: -464.084 where: short stacking energy: -219.831 Base-Backbone interact. energy: 1.552 local terms energy: -220.193514 where: bonds (distance) C4'-P energy: -46.381 bonds (distance) P-C4' energy: -48.073 flat angles C4'-P-C4' energy: -51.601 flat angles P-C4'-P energy: -20.887 tors. eta vs tors. theta energy: -53.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -665.639037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.639037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.639037 (E_RNA) where: Base-Base interactions energy: -430.163 where: short stacking energy: -193.572 Base-Backbone interact. energy: -0.963 local terms energy: -234.513270 where: bonds (distance) C4'-P energy: -45.931 bonds (distance) P-C4' energy: -49.289 flat angles C4'-P-C4' energy: -53.916 flat angles P-C4'-P energy: -32.436 tors. eta vs tors. theta energy: -52.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -539.386212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.386212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.386212 (E_RNA) where: Base-Base interactions energy: -342.762 where: short stacking energy: -171.803 Base-Backbone interact. energy: -1.169 local terms energy: -195.455174 where: bonds (distance) C4'-P energy: -49.578 bonds (distance) P-C4' energy: -38.109 flat angles C4'-P-C4' energy: -36.041 flat angles P-C4'-P energy: -24.824 tors. eta vs tors. theta energy: -46.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -427.551962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.551962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.551962 (E_RNA) where: Base-Base interactions energy: -248.149 where: short stacking energy: -128.460 Base-Backbone interact. energy: -0.642 local terms energy: -178.761804 where: bonds (distance) C4'-P energy: -40.284 bonds (distance) P-C4' energy: -41.859 flat angles C4'-P-C4' energy: -44.806 flat angles P-C4'-P energy: -31.627 tors. eta vs tors. theta energy: -20.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -271.422617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.422617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.422617 (E_RNA) where: Base-Base interactions energy: -111.301 where: short stacking energy: -73.476 Base-Backbone interact. energy: -0.817 local terms energy: -159.304276 where: bonds (distance) C4'-P energy: -37.601 bonds (distance) P-C4' energy: -54.353 flat angles C4'-P-C4' energy: -36.551 flat angles P-C4'-P energy: -27.099 tors. eta vs tors. theta energy: -3.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -243.489967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.489967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.489967 (E_RNA) where: Base-Base interactions energy: -99.223 where: short stacking energy: -77.739 Base-Backbone interact. energy: -0.696 local terms energy: -143.571199 where: bonds (distance) C4'-P energy: -41.803 bonds (distance) P-C4' energy: -42.485 flat angles C4'-P-C4' energy: -27.968 flat angles P-C4'-P energy: -29.758 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: 3 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -897.752647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.752647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.752647 (E_RNA) where: Base-Base interactions energy: -629.147 where: short stacking energy: -268.075 Base-Backbone interact. energy: 2.287 local terms energy: -270.891866 where: bonds (distance) C4'-P energy: -43.318 bonds (distance) P-C4' energy: -52.723 flat angles C4'-P-C4' energy: -57.494 flat angles P-C4'-P energy: -42.803 tors. eta vs tors. theta energy: -74.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -832.319772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.319772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.319772 (E_RNA) where: Base-Base interactions energy: -560.631 where: short stacking energy: -241.079 Base-Backbone interact. energy: -1.550 local terms energy: -270.139006 where: bonds (distance) C4'-P energy: -45.344 bonds (distance) P-C4' energy: -57.258 flat angles C4'-P-C4' energy: -57.179 flat angles P-C4'-P energy: -43.219 tors. eta vs tors. theta energy: -67.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -783.250541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.250541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.250541 (E_RNA) where: Base-Base interactions energy: -535.159 where: short stacking energy: -227.121 Base-Backbone interact. energy: 3.354 local terms energy: -251.445347 where: bonds (distance) C4'-P energy: -44.334 bonds (distance) P-C4' energy: -44.497 flat angles C4'-P-C4' energy: -61.504 flat angles P-C4'-P energy: -35.049 tors. eta vs tors. theta energy: -66.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -741.698668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.698668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.698668 (E_RNA) where: Base-Base interactions energy: -501.790 where: short stacking energy: -228.328 Base-Backbone interact. energy: -1.656 local terms energy: -238.252830 where: bonds (distance) C4'-P energy: -43.947 bonds (distance) P-C4' energy: -50.212 flat angles C4'-P-C4' energy: -44.801 flat angles P-C4'-P energy: -30.664 tors. eta vs tors. theta energy: -68.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -706.204245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.204245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.204245 (E_RNA) where: Base-Base interactions energy: -458.187 where: short stacking energy: -224.667 Base-Backbone interact. energy: -1.105 local terms energy: -246.912776 where: bonds (distance) C4'-P energy: -44.534 bonds (distance) P-C4' energy: -51.391 flat angles C4'-P-C4' energy: -52.271 flat angles P-C4'-P energy: -33.707 tors. eta vs tors. theta energy: -65.010 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: 1 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -670.257552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.257552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.257552 (E_RNA) where: Base-Base interactions energy: -444.187 where: short stacking energy: -204.348 Base-Backbone interact. energy: -0.550 local terms energy: -225.520119 where: bonds (distance) C4'-P energy: -24.097 bonds (distance) P-C4' energy: -51.619 flat angles C4'-P-C4' energy: -58.246 flat angles P-C4'-P energy: -35.978 tors. eta vs tors. theta energy: -55.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -563.326570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.326570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.326570 (E_RNA) where: Base-Base interactions energy: -362.052 where: short stacking energy: -175.599 Base-Backbone interact. energy: -1.234 local terms energy: -200.040673 where: bonds (distance) C4'-P energy: -30.184 bonds (distance) P-C4' energy: -40.950 flat angles C4'-P-C4' energy: -46.679 flat angles P-C4'-P energy: -39.876 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: 8, replica: 10 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -392.971812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.971812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.971812 (E_RNA) where: Base-Base interactions energy: -213.119 where: short stacking energy: -104.685 Base-Backbone interact. energy: -0.275 local terms energy: -179.578092 where: bonds (distance) C4'-P energy: -39.456 bonds (distance) P-C4' energy: -53.539 flat angles C4'-P-C4' energy: -41.637 flat angles P-C4'-P energy: -38.302 tors. eta vs tors. theta energy: -6.645 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: 9, replica: 4 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -261.189361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.189361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.189361 (E_RNA) where: Base-Base interactions energy: -117.440 where: short stacking energy: -105.275 Base-Backbone interact. energy: 2.901 local terms energy: -146.650283 where: bonds (distance) C4'-P energy: -36.371 bonds (distance) P-C4' energy: -38.872 flat angles C4'-P-C4' energy: -48.507 flat angles P-C4'-P energy: -23.065 tors. eta vs tors. theta energy: 0.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -243.887380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.887380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.887380 (E_RNA) where: Base-Base interactions energy: -89.812 where: short stacking energy: -83.784 Base-Backbone interact. energy: -0.050 local terms energy: -154.024789 where: bonds (distance) C4'-P energy: -40.973 bonds (distance) P-C4' energy: -46.526 flat angles C4'-P-C4' energy: -39.971 flat angles P-C4'-P energy: -19.699 tors. eta vs tors. theta energy: -6.857 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: 3 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -882.553338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.553338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.553338 (E_RNA) where: Base-Base interactions energy: -622.359 where: short stacking energy: -259.894 Base-Backbone interact. energy: -0.252 local terms energy: -259.942319 where: bonds (distance) C4'-P energy: -38.078 bonds (distance) P-C4' energy: -53.563 flat angles C4'-P-C4' energy: -51.841 flat angles P-C4'-P energy: -37.628 tors. eta vs tors. theta energy: -78.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -805.788124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.788124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.788124 (E_RNA) where: Base-Base interactions energy: -551.523 where: short stacking energy: -228.540 Base-Backbone interact. energy: -1.366 local terms energy: -252.898820 where: bonds (distance) C4'-P energy: -41.266 bonds (distance) P-C4' energy: -55.596 flat angles C4'-P-C4' energy: -57.542 flat angles P-C4'-P energy: -38.956 tors. eta vs tors. theta energy: -59.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -811.660595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.660595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.660595 (E_RNA) where: Base-Base interactions energy: -556.957 where: short stacking energy: -240.279 Base-Backbone interact. energy: -0.982 local terms energy: -253.722228 where: bonds (distance) C4'-P energy: -52.256 bonds (distance) P-C4' energy: -50.722 flat angles C4'-P-C4' energy: -51.546 flat angles P-C4'-P energy: -28.026 tors. eta vs tors. theta energy: -71.172 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: 5 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -745.000845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.000845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.000845 (E_RNA) where: Base-Base interactions energy: -482.452 where: short stacking energy: -236.957 Base-Backbone interact. energy: 1.500 local terms energy: -264.049532 where: bonds (distance) C4'-P energy: -51.192 bonds (distance) P-C4' energy: -50.714 flat angles C4'-P-C4' energy: -56.146 flat angles P-C4'-P energy: -36.324 tors. eta vs tors. theta energy: -69.674 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: 9 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -695.052984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.052984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.052984 (E_RNA) where: Base-Base interactions energy: -448.588 where: short stacking energy: -207.876 Base-Backbone interact. energy: -0.922 local terms energy: -245.543494 where: bonds (distance) C4'-P energy: -45.146 bonds (distance) P-C4' energy: -48.549 flat angles C4'-P-C4' energy: -52.730 flat angles P-C4'-P energy: -37.976 tors. eta vs tors. theta energy: -61.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -705.165462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.165462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.165462 (E_RNA) where: Base-Base interactions energy: -474.831 where: short stacking energy: -217.256 Base-Backbone interact. energy: -0.725 local terms energy: -229.609284 where: bonds (distance) C4'-P energy: -47.206 bonds (distance) P-C4' energy: -50.251 flat angles C4'-P-C4' energy: -52.280 flat angles P-C4'-P energy: -18.200 tors. eta vs tors. theta energy: -61.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -559.479363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.479363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.479363 (E_RNA) where: Base-Base interactions energy: -358.388 where: short stacking energy: -165.951 Base-Backbone interact. energy: -2.031 local terms energy: -199.060313 where: bonds (distance) C4'-P energy: -43.222 bonds (distance) P-C4' energy: -50.573 flat angles C4'-P-C4' energy: -44.255 flat angles P-C4'-P energy: -26.011 tors. eta vs tors. theta energy: -34.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -403.430968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.430968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.430968 (E_RNA) where: Base-Base interactions energy: -216.167 where: short stacking energy: -118.665 Base-Backbone interact. energy: -0.161 local terms energy: -187.102623 where: bonds (distance) C4'-P energy: -40.713 bonds (distance) P-C4' energy: -51.100 flat angles C4'-P-C4' energy: -47.478 flat angles P-C4'-P energy: -36.631 tors. eta vs tors. theta energy: -11.181 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: 4 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -242.095376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.095376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.095376 (E_RNA) where: Base-Base interactions energy: -87.961 where: short stacking energy: -70.278 Base-Backbone interact. energy: -2.146 local terms energy: -151.988487 where: bonds (distance) C4'-P energy: -44.699 bonds (distance) P-C4' energy: -44.233 flat angles C4'-P-C4' energy: -45.805 flat angles P-C4'-P energy: -9.630 tors. eta vs tors. theta energy: -7.620 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: 10, replica: 2 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -249.339733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.339733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.339733 (E_RNA) where: Base-Base interactions energy: -95.384 where: short stacking energy: -83.997 Base-Backbone interact. energy: -0.525 local terms energy: -153.431535 where: bonds (distance) C4'-P energy: -47.190 bonds (distance) P-C4' energy: -51.740 flat angles C4'-P-C4' energy: -31.015 flat angles P-C4'-P energy: -25.186 tors. eta vs tors. theta energy: 1.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -873.854473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.854473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.854473 (E_RNA) where: Base-Base interactions energy: -602.756 where: short stacking energy: -276.818 Base-Backbone interact. energy: -0.610 local terms energy: -270.488349 where: bonds (distance) C4'-P energy: -45.397 bonds (distance) P-C4' energy: -53.848 flat angles C4'-P-C4' energy: -53.303 flat angles P-C4'-P energy: -41.905 tors. eta vs tors. theta energy: -76.035 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: 6 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -805.425932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.425932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.425932 (E_RNA) where: Base-Base interactions energy: -547.812 where: short stacking energy: -232.955 Base-Backbone interact. energy: -2.240 local terms energy: -255.374925 where: bonds (distance) C4'-P energy: -48.248 bonds (distance) P-C4' energy: -52.008 flat angles C4'-P-C4' energy: -55.907 flat angles P-C4'-P energy: -34.144 tors. eta vs tors. theta energy: -65.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -799.771316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.771316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.771316 (E_RNA) where: Base-Base interactions energy: -540.881 where: short stacking energy: -239.201 Base-Backbone interact. energy: -0.926 local terms energy: -257.964960 where: bonds (distance) C4'-P energy: -48.861 bonds (distance) P-C4' energy: -48.796 flat angles C4'-P-C4' energy: -54.723 flat angles P-C4'-P energy: -36.356 tors. eta vs tors. theta energy: -69.228 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: 5 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -729.804028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.804028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.804028 (E_RNA) where: Base-Base interactions energy: -490.182 where: short stacking energy: -226.769 Base-Backbone interact. energy: -1.488 local terms energy: -238.134014 where: bonds (distance) C4'-P energy: -42.231 bonds (distance) P-C4' energy: -37.732 flat angles C4'-P-C4' energy: -55.509 flat angles P-C4'-P energy: -37.766 tors. eta vs tors. theta energy: -64.895 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: 5, replica: 1 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -685.747721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.747721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.747721 (E_RNA) where: Base-Base interactions energy: -444.130 where: short stacking energy: -206.524 Base-Backbone interact. energy: -1.954 local terms energy: -239.663868 where: bonds (distance) C4'-P energy: -50.805 bonds (distance) P-C4' energy: -49.835 flat angles C4'-P-C4' energy: -49.204 flat angles P-C4'-P energy: -25.293 tors. eta vs tors. theta energy: -64.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -661.506381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.506381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.506381 (E_RNA) where: Base-Base interactions energy: -419.565 where: short stacking energy: -205.518 Base-Backbone interact. energy: -0.565 local terms energy: -241.376839 where: bonds (distance) C4'-P energy: -39.726 bonds (distance) P-C4' energy: -47.694 flat angles C4'-P-C4' energy: -53.031 flat angles P-C4'-P energy: -37.212 tors. eta vs tors. theta energy: -63.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -561.839799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.839799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.839799 (E_RNA) where: Base-Base interactions energy: -364.507 where: short stacking energy: -155.339 Base-Backbone interact. energy: -1.476 local terms energy: -195.856814 where: bonds (distance) C4'-P energy: -43.090 bonds (distance) P-C4' energy: -48.121 flat angles C4'-P-C4' energy: -44.302 flat angles P-C4'-P energy: -23.779 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: 10 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -445.396551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.396551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.396551 (E_RNA) where: Base-Base interactions energy: -275.922 where: short stacking energy: -126.007 Base-Backbone interact. energy: 1.222 local terms energy: -170.696869 where: bonds (distance) C4'-P energy: -39.604 bonds (distance) P-C4' energy: -44.942 flat angles C4'-P-C4' energy: -46.941 flat angles P-C4'-P energy: -25.089 tors. eta vs tors. theta energy: -14.120 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: 4 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -257.186836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.186836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.186836 (E_RNA) where: Base-Base interactions energy: -115.312 where: short stacking energy: -75.300 Base-Backbone interact. energy: 2.015 local terms energy: -143.889967 where: bonds (distance) C4'-P energy: -39.051 bonds (distance) P-C4' energy: -50.113 flat angles C4'-P-C4' energy: -29.554 flat angles P-C4'-P energy: -25.010 tors. eta vs tors. theta energy: -0.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -222.689233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.689233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.689233 (E_RNA) where: Base-Base interactions energy: -76.075 where: short stacking energy: -66.158 Base-Backbone interact. energy: -0.941 local terms energy: -145.674091 where: bonds (distance) C4'-P energy: -39.436 bonds (distance) P-C4' energy: -46.558 flat angles C4'-P-C4' energy: -40.392 flat angles P-C4'-P energy: -24.477 tors. eta vs tors. theta energy: 5.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -868.647968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.647968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.647968 (E_RNA) where: Base-Base interactions energy: -603.304 where: short stacking energy: -263.211 Base-Backbone interact. energy: -0.520 local terms energy: -264.824604 where: bonds (distance) C4'-P energy: -57.252 bonds (distance) P-C4' energy: -47.933 flat angles C4'-P-C4' energy: -44.571 flat angles P-C4'-P energy: -41.985 tors. eta vs tors. theta energy: -73.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -841.094493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.094493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.094493 (E_RNA) where: Base-Base interactions energy: -575.034 where: short stacking energy: -242.035 Base-Backbone interact. energy: 1.303 local terms energy: -267.363384 where: bonds (distance) C4'-P energy: -51.230 bonds (distance) P-C4' energy: -60.509 flat angles C4'-P-C4' energy: -56.785 flat angles P-C4'-P energy: -38.272 tors. eta vs tors. theta energy: -60.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -795.116498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.116498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.116498 (E_RNA) where: Base-Base interactions energy: -541.439 where: short stacking energy: -248.305 Base-Backbone interact. energy: -0.381 local terms energy: -253.296972 where: bonds (distance) C4'-P energy: -48.577 bonds (distance) P-C4' energy: -41.324 flat angles C4'-P-C4' energy: -61.502 flat angles P-C4'-P energy: -30.368 tors. eta vs tors. theta energy: -71.526 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: 5 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -756.392083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.392083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.392083 (E_RNA) where: Base-Base interactions energy: -500.105 where: short stacking energy: -231.918 Base-Backbone interact. energy: -0.635 local terms energy: -255.651522 where: bonds (distance) C4'-P energy: -40.372 bonds (distance) P-C4' energy: -54.046 flat angles C4'-P-C4' energy: -53.630 flat angles P-C4'-P energy: -34.206 tors. eta vs tors. theta energy: -73.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -667.702482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.702482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.702482 (E_RNA) where: Base-Base interactions energy: -442.989 where: short stacking energy: -202.173 Base-Backbone interact. energy: 0.954 local terms energy: -225.667465 where: bonds (distance) C4'-P energy: -46.117 bonds (distance) P-C4' energy: -41.236 flat angles C4'-P-C4' energy: -46.019 flat angles P-C4'-P energy: -36.641 tors. eta vs tors. theta energy: -55.655 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: 9 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -640.690495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.690495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.690495 (E_RNA) where: Base-Base interactions energy: -419.163 where: short stacking energy: -203.432 Base-Backbone interact. energy: 0.239 local terms energy: -221.766643 where: bonds (distance) C4'-P energy: -45.704 bonds (distance) P-C4' energy: -43.354 flat angles C4'-P-C4' energy: -47.866 flat angles P-C4'-P energy: -33.626 tors. eta vs tors. theta energy: -51.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -567.723940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.723940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.723940 (E_RNA) where: Base-Base interactions energy: -345.685 where: short stacking energy: -160.254 Base-Backbone interact. energy: -1.199 local terms energy: -220.839807 where: bonds (distance) C4'-P energy: -41.231 bonds (distance) P-C4' energy: -45.782 flat angles C4'-P-C4' energy: -47.267 flat angles P-C4'-P energy: -33.671 tors. eta vs tors. theta energy: -52.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -391.868431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.868431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.868431 (E_RNA) where: Base-Base interactions energy: -220.730 where: short stacking energy: -129.548 Base-Backbone interact. energy: -0.600 local terms energy: -170.539008 where: bonds (distance) C4'-P energy: -31.877 bonds (distance) P-C4' energy: -50.801 flat angles C4'-P-C4' energy: -40.540 flat angles P-C4'-P energy: -27.505 tors. eta vs tors. theta energy: -19.815 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: 9, replica: 4 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -242.343145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.343145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.343145 (E_RNA) where: Base-Base interactions energy: -110.440 where: short stacking energy: -82.584 Base-Backbone interact. energy: -0.181 local terms energy: -131.722236 where: bonds (distance) C4'-P energy: -39.950 bonds (distance) P-C4' energy: -39.927 flat angles C4'-P-C4' energy: -40.852 flat angles P-C4'-P energy: -14.086 tors. eta vs tors. theta energy: 3.093 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: 2 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -235.230217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.230217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.230217 (E_RNA) where: Base-Base interactions energy: -98.364 where: short stacking energy: -89.415 Base-Backbone interact. energy: -1.867 local terms energy: -134.999153 where: bonds (distance) C4'-P energy: -42.089 bonds (distance) P-C4' energy: -41.402 flat angles C4'-P-C4' energy: -35.738 flat angles P-C4'-P energy: -20.825 tors. eta vs tors. theta energy: 5.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -886.520304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.520304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.520304 (E_RNA) where: Base-Base interactions energy: -618.666 where: short stacking energy: -274.361 Base-Backbone interact. energy: 1.356 local terms energy: -269.211050 where: bonds (distance) C4'-P energy: -43.752 bonds (distance) P-C4' energy: -59.159 flat angles C4'-P-C4' energy: -60.131 flat angles P-C4'-P energy: -35.411 tors. eta vs tors. theta energy: -70.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -824.489833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.489833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.489833 (E_RNA) where: Base-Base interactions energy: -568.624 where: short stacking energy: -246.892 Base-Backbone interact. energy: -0.782 local terms energy: -255.083256 where: bonds (distance) C4'-P energy: -45.890 bonds (distance) P-C4' energy: -49.489 flat angles C4'-P-C4' energy: -58.620 flat angles P-C4'-P energy: -34.869 tors. eta vs tors. theta energy: -66.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -771.409681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.409681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.409681 (E_RNA) where: Base-Base interactions energy: -515.617 where: short stacking energy: -205.705 Base-Backbone interact. energy: -0.909 local terms energy: -254.883917 where: bonds (distance) C4'-P energy: -60.976 bonds (distance) P-C4' energy: -58.528 flat angles C4'-P-C4' energy: -43.322 flat angles P-C4'-P energy: -32.562 tors. eta vs tors. theta energy: -59.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -751.464672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.464672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.464672 (E_RNA) where: Base-Base interactions energy: -511.256 where: short stacking energy: -234.222 Base-Backbone interact. energy: -1.125 local terms energy: -239.083857 where: bonds (distance) C4'-P energy: -39.354 bonds (distance) P-C4' energy: -50.029 flat angles C4'-P-C4' energy: -47.788 flat angles P-C4'-P energy: -32.013 tors. eta vs tors. theta energy: -69.900 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: 9 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -640.018831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.018831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.018831 (E_RNA) where: Base-Base interactions energy: -417.147 where: short stacking energy: -198.419 Base-Backbone interact. energy: -1.637 local terms energy: -221.234623 where: bonds (distance) C4'-P energy: -43.201 bonds (distance) P-C4' energy: -47.628 flat angles C4'-P-C4' energy: -54.452 flat angles P-C4'-P energy: -21.182 tors. eta vs tors. theta energy: -54.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -637.382894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.382894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.382894 (E_RNA) where: Base-Base interactions energy: -412.617 where: short stacking energy: -179.716 Base-Backbone interact. energy: 0.725 local terms energy: -225.489993 where: bonds (distance) C4'-P energy: -51.131 bonds (distance) P-C4' energy: -50.313 flat angles C4'-P-C4' energy: -47.210 flat angles P-C4'-P energy: -27.260 tors. eta vs tors. theta energy: -49.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -578.772424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.772424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.772424 (E_RNA) where: Base-Base interactions energy: -366.770 where: short stacking energy: -184.507 Base-Backbone interact. energy: -0.451 local terms energy: -211.551565 where: bonds (distance) C4'-P energy: -48.719 bonds (distance) P-C4' energy: -49.484 flat angles C4'-P-C4' energy: -51.731 flat angles P-C4'-P energy: -11.713 tors. eta vs tors. theta energy: -49.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -409.312594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.312594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.312594 (E_RNA) where: Base-Base interactions energy: -231.371 where: short stacking energy: -101.892 Base-Backbone interact. energy: -1.067 local terms energy: -176.873995 where: bonds (distance) C4'-P energy: -46.368 bonds (distance) P-C4' energy: -44.049 flat angles C4'-P-C4' energy: -45.940 flat angles P-C4'-P energy: -28.588 tors. eta vs tors. theta energy: -11.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -245.972719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.972719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.972719 (E_RNA) where: Base-Base interactions energy: -91.810 where: short stacking energy: -68.894 Base-Backbone interact. energy: 1.735 local terms energy: -155.897618 where: bonds (distance) C4'-P energy: -44.862 bonds (distance) P-C4' energy: -49.394 flat angles C4'-P-C4' energy: -37.017 flat angles P-C4'-P energy: -24.953 tors. eta vs tors. theta energy: 0.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -237.781706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.781706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.781706 (E_RNA) where: Base-Base interactions energy: -107.046 where: short stacking energy: -86.015 Base-Backbone interact. energy: 3.586 local terms energy: -134.321376 where: bonds (distance) C4'-P energy: -40.969 bonds (distance) P-C4' energy: -42.270 flat angles C4'-P-C4' energy: -39.763 flat angles P-C4'-P energy: -16.198 tors. eta vs tors. theta energy: 4.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -891.209488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.209488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.209488 (E_RNA) where: Base-Base interactions energy: -611.061 where: short stacking energy: -261.171 Base-Backbone interact. energy: -0.827 local terms energy: -279.321119 where: bonds (distance) C4'-P energy: -54.360 bonds (distance) P-C4' energy: -57.220 flat angles C4'-P-C4' energy: -52.476 flat angles P-C4'-P energy: -34.661 tors. eta vs tors. theta energy: -80.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -814.628568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.628568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.628568 (E_RNA) where: Base-Base interactions energy: -564.956 where: short stacking energy: -225.866 Base-Backbone interact. energy: 3.688 local terms energy: -253.359999 where: bonds (distance) C4'-P energy: -52.084 bonds (distance) P-C4' energy: -49.435 flat angles C4'-P-C4' energy: -55.447 flat angles P-C4'-P energy: -37.478 tors. eta vs tors. theta energy: -58.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -783.314677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.314677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.314677 (E_RNA) where: Base-Base interactions energy: -539.543 where: short stacking energy: -233.958 Base-Backbone interact. energy: -1.924 local terms energy: -241.847526 where: bonds (distance) C4'-P energy: -48.995 bonds (distance) P-C4' energy: -45.063 flat angles C4'-P-C4' energy: -51.629 flat angles P-C4'-P energy: -36.123 tors. eta vs tors. theta energy: -60.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -763.252170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.252170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.252170 (E_RNA) where: Base-Base interactions energy: -506.186 where: short stacking energy: -233.489 Base-Backbone interact. energy: -0.530 local terms energy: -256.535833 where: bonds (distance) C4'-P energy: -46.533 bonds (distance) P-C4' energy: -42.637 flat angles C4'-P-C4' energy: -61.389 flat angles P-C4'-P energy: -32.542 tors. eta vs tors. theta energy: -73.435 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: 5, replica: 9 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -688.454715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.454715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.454715 (E_RNA) where: Base-Base interactions energy: -437.981 where: short stacking energy: -211.077 Base-Backbone interact. energy: 2.373 local terms energy: -252.847220 where: bonds (distance) C4'-P energy: -51.283 bonds (distance) P-C4' energy: -48.064 flat angles C4'-P-C4' energy: -60.040 flat angles P-C4'-P energy: -35.247 tors. eta vs tors. theta energy: -58.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -644.029953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.029953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.029953 (E_RNA) where: Base-Base interactions energy: -417.291 where: short stacking energy: -178.885 Base-Backbone interact. energy: -0.551 local terms energy: -226.188598 where: bonds (distance) C4'-P energy: -49.649 bonds (distance) P-C4' energy: -50.037 flat angles C4'-P-C4' energy: -44.219 flat angles P-C4'-P energy: -37.389 tors. eta vs tors. theta energy: -44.894 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: 7 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -548.962816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.962816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.962816 (E_RNA) where: Base-Base interactions energy: -336.380 where: short stacking energy: -165.986 Base-Backbone interact. energy: -0.519 local terms energy: -212.063872 where: bonds (distance) C4'-P energy: -43.457 bonds (distance) P-C4' energy: -46.736 flat angles C4'-P-C4' energy: -52.035 flat angles P-C4'-P energy: -27.111 tors. eta vs tors. theta energy: -42.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -442.838350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.838350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.838350 (E_RNA) where: Base-Base interactions energy: -268.412 where: short stacking energy: -135.349 Base-Backbone interact. energy: 2.364 local terms energy: -176.790465 where: bonds (distance) C4'-P energy: -48.529 bonds (distance) P-C4' energy: -43.810 flat angles C4'-P-C4' energy: -43.675 flat angles P-C4'-P energy: -20.858 tors. eta vs tors. theta energy: -19.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -230.678367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.678367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.678367 (E_RNA) where: Base-Base interactions energy: -83.896 where: short stacking energy: -74.590 Base-Backbone interact. energy: -0.761 local terms energy: -146.021300 where: bonds (distance) C4'-P energy: -43.556 bonds (distance) P-C4' energy: -39.894 flat angles C4'-P-C4' energy: -31.910 flat angles P-C4'-P energy: -25.674 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: 4 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -242.442896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.442896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.442896 (E_RNA) where: Base-Base interactions energy: -112.503 where: short stacking energy: -91.128 Base-Backbone interact. energy: -0.840 local terms energy: -129.100310 where: bonds (distance) C4'-P energy: -42.241 bonds (distance) P-C4' energy: -26.689 flat angles C4'-P-C4' energy: -33.274 flat angles P-C4'-P energy: -29.904 tors. eta vs tors. theta energy: 3.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -882.659500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.659500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.659500 (E_RNA) where: Base-Base interactions energy: -607.818 where: short stacking energy: -253.164 Base-Backbone interact. energy: -0.171 local terms energy: -274.670565 where: bonds (distance) C4'-P energy: -48.503 bonds (distance) P-C4' energy: -53.666 flat angles C4'-P-C4' energy: -55.096 flat angles P-C4'-P energy: -42.095 tors. eta vs tors. theta energy: -75.311 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: 6 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -807.199059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.199059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.199059 (E_RNA) where: Base-Base interactions energy: -556.078 where: short stacking energy: -240.060 Base-Backbone interact. energy: -0.890 local terms energy: -250.231738 where: bonds (distance) C4'-P energy: -54.569 bonds (distance) P-C4' energy: -46.894 flat angles C4'-P-C4' energy: -50.330 flat angles P-C4'-P energy: -30.141 tors. eta vs tors. theta energy: -68.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -766.217811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.217811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.217811 (E_RNA) where: Base-Base interactions energy: -494.634 where: short stacking energy: -233.598 Base-Backbone interact. energy: -0.118 local terms energy: -271.465739 where: bonds (distance) C4'-P energy: -51.970 bonds (distance) P-C4' energy: -44.205 flat angles C4'-P-C4' energy: -61.217 flat angles P-C4'-P energy: -43.953 tors. eta vs tors. theta energy: -70.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -781.460916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.460916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.460916 (E_RNA) where: Base-Base interactions energy: -526.700 where: short stacking energy: -234.402 Base-Backbone interact. energy: -1.077 local terms energy: -253.684044 where: bonds (distance) C4'-P energy: -43.243 bonds (distance) P-C4' energy: -54.651 flat angles C4'-P-C4' energy: -56.535 flat angles P-C4'-P energy: -35.622 tors. eta vs tors. theta energy: -63.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -679.033264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.033264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.033264 (E_RNA) where: Base-Base interactions energy: -446.130 where: short stacking energy: -214.704 Base-Backbone interact. energy: -2.057 local terms energy: -230.845662 where: bonds (distance) C4'-P energy: -42.474 bonds (distance) P-C4' energy: -51.934 flat angles C4'-P-C4' energy: -51.489 flat angles P-C4'-P energy: -32.767 tors. eta vs tors. theta energy: -52.182 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: 1 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -680.410399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.410399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.410399 (E_RNA) where: Base-Base interactions energy: -442.507 where: short stacking energy: -210.992 Base-Backbone interact. energy: -0.931 local terms energy: -236.972162 where: bonds (distance) C4'-P energy: -50.411 bonds (distance) P-C4' energy: -39.479 flat angles C4'-P-C4' energy: -50.547 flat angles P-C4'-P energy: -37.274 tors. eta vs tors. theta energy: -59.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -546.832755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.832755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.832755 (E_RNA) where: Base-Base interactions energy: -344.761 where: short stacking energy: -164.457 Base-Backbone interact. energy: -0.907 local terms energy: -201.165056 where: bonds (distance) C4'-P energy: -41.409 bonds (distance) P-C4' energy: -41.634 flat angles C4'-P-C4' energy: -51.408 flat angles P-C4'-P energy: -25.688 tors. eta vs tors. theta energy: -41.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -360.427491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.427491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.427491 (E_RNA) where: Base-Base interactions energy: -189.757 where: short stacking energy: -111.741 Base-Backbone interact. energy: -2.907 local terms energy: -167.764198 where: bonds (distance) C4'-P energy: -40.498 bonds (distance) P-C4' energy: -47.648 flat angles C4'-P-C4' energy: -42.641 flat angles P-C4'-P energy: -23.841 tors. eta vs tors. theta energy: -13.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -241.361258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.361258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.361258 (E_RNA) where: Base-Base interactions energy: -88.033 where: short stacking energy: -77.006 Base-Backbone interact. energy: 2.882 local terms energy: -156.210432 where: bonds (distance) C4'-P energy: -40.927 bonds (distance) P-C4' energy: -46.009 flat angles C4'-P-C4' energy: -36.593 flat angles P-C4'-P energy: -38.969 tors. eta vs tors. theta energy: 6.287 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: 2 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -235.892206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.892206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.892206 (E_RNA) where: Base-Base interactions energy: -86.731 where: short stacking energy: -71.829 Base-Backbone interact. energy: 0.198 local terms energy: -149.359454 where: bonds (distance) C4'-P energy: -42.703 bonds (distance) P-C4' energy: -36.897 flat angles C4'-P-C4' energy: -41.892 flat angles P-C4'-P energy: -17.166 tors. eta vs tors. theta energy: -10.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -880.564245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.564245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.564245 (E_RNA) where: Base-Base interactions energy: -606.327 where: short stacking energy: -265.149 Base-Backbone interact. energy: -1.523 local terms energy: -272.714340 where: bonds (distance) C4'-P energy: -50.384 bonds (distance) P-C4' energy: -48.006 flat angles C4'-P-C4' energy: -52.024 flat angles P-C4'-P energy: -44.166 tors. eta vs tors. theta energy: -78.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -801.166376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.166376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.166376 (E_RNA) where: Base-Base interactions energy: -528.872 where: short stacking energy: -227.231 Base-Backbone interact. energy: 2.291 local terms energy: -274.585642 where: bonds (distance) C4'-P energy: -47.321 bonds (distance) P-C4' energy: -57.119 flat angles C4'-P-C4' energy: -62.395 flat angles P-C4'-P energy: -34.340 tors. eta vs tors. theta energy: -73.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -775.105413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.105413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.105413 (E_RNA) where: Base-Base interactions energy: -513.758 where: short stacking energy: -247.005 Base-Backbone interact. energy: -2.274 local terms energy: -259.073846 where: bonds (distance) C4'-P energy: -47.075 bonds (distance) P-C4' energy: -44.770 flat angles C4'-P-C4' energy: -55.434 flat angles P-C4'-P energy: -36.960 tors. eta vs tors. theta energy: -74.835 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: 4, replica: 8 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -778.882619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.882619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.882619 (E_RNA) where: Base-Base interactions energy: -529.629 where: short stacking energy: -233.398 Base-Backbone interact. energy: -2.219 local terms energy: -247.035098 where: bonds (distance) C4'-P energy: -45.109 bonds (distance) P-C4' energy: -43.666 flat angles C4'-P-C4' energy: -53.530 flat angles P-C4'-P energy: -41.398 tors. eta vs tors. theta energy: -63.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -665.480963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.480963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.480963 (E_RNA) where: Base-Base interactions energy: -429.927 where: short stacking energy: -211.377 Base-Backbone interact. energy: -0.568 local terms energy: -234.986234 where: bonds (distance) C4'-P energy: -52.787 bonds (distance) P-C4' energy: -49.722 flat angles C4'-P-C4' energy: -44.751 flat angles P-C4'-P energy: -34.069 tors. eta vs tors. theta energy: -53.658 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: 1 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -634.534652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.534652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.534652 (E_RNA) where: Base-Base interactions energy: -403.980 where: short stacking energy: -181.593 Base-Backbone interact. energy: -0.278 local terms energy: -230.276486 where: bonds (distance) C4'-P energy: -52.560 bonds (distance) P-C4' energy: -45.693 flat angles C4'-P-C4' energy: -50.028 flat angles P-C4'-P energy: -36.258 tors. eta vs tors. theta energy: -45.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -543.433435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.433435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.433435 (E_RNA) where: Base-Base interactions energy: -317.720 where: short stacking energy: -160.859 Base-Backbone interact. energy: -1.101 local terms energy: -224.611877 where: bonds (distance) C4'-P energy: -51.809 bonds (distance) P-C4' energy: -52.075 flat angles C4'-P-C4' energy: -51.146 flat angles P-C4'-P energy: -27.352 tors. eta vs tors. theta energy: -42.230 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: 10 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -389.601464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.601464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.601464 (E_RNA) where: Base-Base interactions energy: -215.640 where: short stacking energy: -116.120 Base-Backbone interact. energy: -0.337 local terms energy: -173.624833 where: bonds (distance) C4'-P energy: -39.865 bonds (distance) P-C4' energy: -44.113 flat angles C4'-P-C4' energy: -37.566 flat angles P-C4'-P energy: -34.031 tors. eta vs tors. theta energy: -18.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -228.949106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.949106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.949106 (E_RNA) where: Base-Base interactions energy: -78.373 where: short stacking energy: -71.109 Base-Backbone interact. energy: -0.754 local terms energy: -149.822578 where: bonds (distance) C4'-P energy: -46.975 bonds (distance) P-C4' energy: -50.988 flat angles C4'-P-C4' energy: -35.574 flat angles P-C4'-P energy: -18.090 tors. eta vs tors. theta energy: 1.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -289.111729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.111729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.111729 (E_RNA) where: Base-Base interactions energy: -137.756 where: short stacking energy: -84.275 Base-Backbone interact. energy: -0.813 local terms energy: -150.543242 where: bonds (distance) C4'-P energy: -47.327 bonds (distance) P-C4' energy: -43.459 flat angles C4'-P-C4' energy: -31.911 flat angles P-C4'-P energy: -23.624 tors. eta vs tors. theta energy: -4.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -873.943879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.943879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.943879 (E_RNA) where: Base-Base interactions energy: -597.401 where: short stacking energy: -267.089 Base-Backbone interact. energy: 0.467 local terms energy: -277.009315 where: bonds (distance) C4'-P energy: -44.970 bonds (distance) P-C4' energy: -56.879 flat angles C4'-P-C4' energy: -59.024 flat angles P-C4'-P energy: -39.779 tors. eta vs tors. theta energy: -76.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -815.940500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.940500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.940500 (E_RNA) where: Base-Base interactions energy: -562.253 where: short stacking energy: -233.844 Base-Backbone interact. energy: -1.400 local terms energy: -252.286609 where: bonds (distance) C4'-P energy: -44.028 bonds (distance) P-C4' energy: -47.045 flat angles C4'-P-C4' energy: -56.841 flat angles P-C4'-P energy: -34.206 tors. eta vs tors. theta energy: -70.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -795.260123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.260123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.260123 (E_RNA) where: Base-Base interactions energy: -550.501 where: short stacking energy: -240.710 Base-Backbone interact. energy: 2.597 local terms energy: -247.356051 where: bonds (distance) C4'-P energy: -46.882 bonds (distance) P-C4' energy: -53.839 flat angles C4'-P-C4' energy: -58.763 flat angles P-C4'-P energy: -23.672 tors. eta vs tors. theta energy: -64.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -747.427481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.427481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.427481 (E_RNA) where: Base-Base interactions energy: -495.152 where: short stacking energy: -250.442 Base-Backbone interact. energy: -0.550 local terms energy: -251.726167 where: bonds (distance) C4'-P energy: -45.259 bonds (distance) P-C4' energy: -49.241 flat angles C4'-P-C4' energy: -55.444 flat angles P-C4'-P energy: -31.539 tors. eta vs tors. theta energy: -70.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -677.530403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.530403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.530403 (E_RNA) where: Base-Base interactions energy: -449.061 where: short stacking energy: -222.269 Base-Backbone interact. energy: 2.134 local terms energy: -230.603279 where: bonds (distance) C4'-P energy: -44.393 bonds (distance) P-C4' energy: -43.781 flat angles C4'-P-C4' energy: -49.300 flat angles P-C4'-P energy: -30.729 tors. eta vs tors. theta energy: -62.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -648.802059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.802059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.802059 (E_RNA) where: Base-Base interactions energy: -428.621 where: short stacking energy: -199.790 Base-Backbone interact. energy: -1.488 local terms energy: -218.693425 where: bonds (distance) C4'-P energy: -36.367 bonds (distance) P-C4' energy: -45.929 flat angles C4'-P-C4' energy: -45.498 flat angles P-C4'-P energy: -34.631 tors. eta vs tors. theta energy: -56.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -579.548553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.548553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.548553 (E_RNA) where: Base-Base interactions energy: -372.505 where: short stacking energy: -174.871 Base-Backbone interact. energy: 0.028 local terms energy: -207.071359 where: bonds (distance) C4'-P energy: -44.087 bonds (distance) P-C4' energy: -41.767 flat angles C4'-P-C4' energy: -54.718 flat angles P-C4'-P energy: -24.172 tors. eta vs tors. theta energy: -42.327 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: 10 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -395.172625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.172625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.172625 (E_RNA) where: Base-Base interactions energy: -214.639 where: short stacking energy: -125.999 Base-Backbone interact. energy: 0.439 local terms energy: -180.972953 where: bonds (distance) C4'-P energy: -41.184 bonds (distance) P-C4' energy: -48.005 flat angles C4'-P-C4' energy: -40.672 flat angles P-C4'-P energy: -33.118 tors. eta vs tors. theta energy: -17.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -247.412585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.412585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.412585 (E_RNA) where: Base-Base interactions energy: -99.157 where: short stacking energy: -71.133 Base-Backbone interact. energy: -1.167 local terms energy: -147.087855 where: bonds (distance) C4'-P energy: -41.806 bonds (distance) P-C4' energy: -42.722 flat angles C4'-P-C4' energy: -44.359 flat angles P-C4'-P energy: -14.883 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: 10, replica: 2 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -265.324888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.324888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.324888 (E_RNA) where: Base-Base interactions energy: -123.209 where: short stacking energy: -79.644 Base-Backbone interact. energy: 2.946 local terms energy: -145.061767 where: bonds (distance) C4'-P energy: -41.730 bonds (distance) P-C4' energy: -51.763 flat angles C4'-P-C4' energy: -36.606 flat angles P-C4'-P energy: -16.434 tors. eta vs tors. theta energy: 1.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -881.462826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.462826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.462826 (E_RNA) where: Base-Base interactions energy: -602.442 where: short stacking energy: -260.663 Base-Backbone interact. energy: -1.518 local terms energy: -277.503351 where: bonds (distance) C4'-P energy: -47.997 bonds (distance) P-C4' energy: -51.985 flat angles C4'-P-C4' energy: -62.726 flat angles P-C4'-P energy: -36.525 tors. eta vs tors. theta energy: -78.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -825.483040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.483040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.483040 (E_RNA) where: Base-Base interactions energy: -561.860 where: short stacking energy: -236.735 Base-Backbone interact. energy: 0.106 local terms energy: -263.729364 where: bonds (distance) C4'-P energy: -54.183 bonds (distance) P-C4' energy: -56.366 flat angles C4'-P-C4' energy: -54.722 flat angles P-C4'-P energy: -34.126 tors. eta vs tors. theta energy: -64.332 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: 6 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -820.146723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.146723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.146723 (E_RNA) where: Base-Base interactions energy: -555.780 where: short stacking energy: -225.377 Base-Backbone interact. energy: -0.911 local terms energy: -263.455274 where: bonds (distance) C4'-P energy: -54.843 bonds (distance) P-C4' energy: -54.524 flat angles C4'-P-C4' energy: -45.813 flat angles P-C4'-P energy: -41.418 tors. eta vs tors. theta energy: -66.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -725.211638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.211638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.211638 (E_RNA) where: Base-Base interactions energy: -477.289 where: short stacking energy: -221.763 Base-Backbone interact. energy: -1.669 local terms energy: -246.253263 where: bonds (distance) C4'-P energy: -48.789 bonds (distance) P-C4' energy: -52.436 flat angles C4'-P-C4' energy: -53.078 flat angles P-C4'-P energy: -30.314 tors. eta vs tors. theta energy: -61.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -666.030545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.030545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.030545 (E_RNA) where: Base-Base interactions energy: -434.595 where: short stacking energy: -218.981 Base-Backbone interact. energy: -1.044 local terms energy: -230.391977 where: bonds (distance) C4'-P energy: -42.927 bonds (distance) P-C4' energy: -45.918 flat angles C4'-P-C4' energy: -49.215 flat angles P-C4'-P energy: -31.357 tors. eta vs tors. theta energy: -60.976 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: 1 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -620.429101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.429101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.429101 (E_RNA) where: Base-Base interactions energy: -401.551 where: short stacking energy: -171.873 Base-Backbone interact. energy: -0.901 local terms energy: -217.977153 where: bonds (distance) C4'-P energy: -51.870 bonds (distance) P-C4' energy: -47.484 flat angles C4'-P-C4' energy: -47.157 flat angles P-C4'-P energy: -24.168 tors. eta vs tors. theta energy: -47.299 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: 7 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -583.898132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.898132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.898132 (E_RNA) where: Base-Base interactions energy: -366.421 where: short stacking energy: -185.151 Base-Backbone interact. energy: -1.902 local terms energy: -215.574644 where: bonds (distance) C4'-P energy: -40.436 bonds (distance) P-C4' energy: -55.264 flat angles C4'-P-C4' energy: -44.252 flat angles P-C4'-P energy: -25.543 tors. eta vs tors. theta energy: -50.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -379.658294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.658294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.658294 (E_RNA) where: Base-Base interactions energy: -208.616 where: short stacking energy: -112.861 Base-Backbone interact. energy: -0.301 local terms energy: -170.742124 where: bonds (distance) C4'-P energy: -42.927 bonds (distance) P-C4' energy: -45.554 flat angles C4'-P-C4' energy: -30.760 flat angles P-C4'-P energy: -33.975 tors. eta vs tors. theta energy: -17.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -240.530118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.530118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.530118 (E_RNA) where: Base-Base interactions energy: -86.972 where: short stacking energy: -85.696 Base-Backbone interact. energy: -0.669 local terms energy: -152.889129 where: bonds (distance) C4'-P energy: -43.573 bonds (distance) P-C4' energy: -47.202 flat angles C4'-P-C4' energy: -44.981 flat angles P-C4'-P energy: -16.732 tors. eta vs tors. theta energy: -0.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -210.875935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.875935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.875935 (E_RNA) where: Base-Base interactions energy: -58.847 where: short stacking energy: -51.646 Base-Backbone interact. energy: -0.298 local terms energy: -151.730200 where: bonds (distance) C4'-P energy: -42.495 bonds (distance) P-C4' energy: -55.001 flat angles C4'-P-C4' energy: -37.420 flat angles P-C4'-P energy: -15.319 tors. eta vs tors. theta energy: -1.496 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: 3 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -882.127507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.127507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.127507 (E_RNA) where: Base-Base interactions energy: -599.864 where: short stacking energy: -262.145 Base-Backbone interact. energy: -0.608 local terms energy: -281.655856 where: bonds (distance) C4'-P energy: -49.969 bonds (distance) P-C4' energy: -55.215 flat angles C4'-P-C4' energy: -56.767 flat angles P-C4'-P energy: -43.478 tors. eta vs tors. theta energy: -76.227 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: 8 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -841.962883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.962883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.962883 (E_RNA) where: Base-Base interactions energy: -575.291 where: short stacking energy: -247.262 Base-Backbone interact. energy: -1.899 local terms energy: -264.773492 where: bonds (distance) C4'-P energy: -53.241 bonds (distance) P-C4' energy: -48.874 flat angles C4'-P-C4' energy: -58.680 flat angles P-C4'-P energy: -37.487 tors. eta vs tors. theta energy: -66.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -822.359189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.359189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.359189 (E_RNA) where: Base-Base interactions energy: -557.436 where: short stacking energy: -222.597 Base-Backbone interact. energy: 1.050 local terms energy: -265.973606 where: bonds (distance) C4'-P energy: -49.659 bonds (distance) P-C4' energy: -49.483 flat angles C4'-P-C4' energy: -55.237 flat angles P-C4'-P energy: -42.387 tors. eta vs tors. theta energy: -69.207 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: 5 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -746.091510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.091510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.091510 (E_RNA) where: Base-Base interactions energy: -507.690 where: short stacking energy: -233.240 Base-Backbone interact. energy: -1.789 local terms energy: -236.612774 where: bonds (distance) C4'-P energy: -37.782 bonds (distance) P-C4' energy: -48.280 flat angles C4'-P-C4' energy: -51.443 flat angles P-C4'-P energy: -30.307 tors. eta vs tors. theta energy: -68.800 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: 1 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -620.614995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.614995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.614995 (E_RNA) where: Base-Base interactions energy: -401.475 where: short stacking energy: -183.667 Base-Backbone interact. energy: -0.500 local terms energy: -218.640013 where: bonds (distance) C4'-P energy: -47.588 bonds (distance) P-C4' energy: -45.806 flat angles C4'-P-C4' energy: -47.215 flat angles P-C4'-P energy: -32.361 tors. eta vs tors. theta energy: -45.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -643.517572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.517572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.517572 (E_RNA) where: Base-Base interactions energy: -428.771 where: short stacking energy: -197.995 Base-Backbone interact. energy: -1.276 local terms energy: -213.470588 where: bonds (distance) C4'-P energy: -47.215 bonds (distance) P-C4' energy: -37.287 flat angles C4'-P-C4' energy: -51.380 flat angles P-C4'-P energy: -21.853 tors. eta vs tors. theta energy: -55.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -530.062894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.062894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.062894 (E_RNA) where: Base-Base interactions energy: -328.441 where: short stacking energy: -154.807 Base-Backbone interact. energy: -0.781 local terms energy: -200.841060 where: bonds (distance) C4'-P energy: -45.457 bonds (distance) P-C4' energy: -49.766 flat angles C4'-P-C4' energy: -43.850 flat angles P-C4'-P energy: -27.988 tors. eta vs tors. theta energy: -33.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -366.249876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.249876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.249876 (E_RNA) where: Base-Base interactions energy: -218.424 where: short stacking energy: -128.862 Base-Backbone interact. energy: -0.845 local terms energy: -146.980630 where: bonds (distance) C4'-P energy: -40.810 bonds (distance) P-C4' energy: -29.254 flat angles C4'-P-C4' energy: -43.197 flat angles P-C4'-P energy: -18.479 tors. eta vs tors. theta energy: -15.240 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: 2 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -220.984140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.984140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.984140 (E_RNA) where: Base-Base interactions energy: -79.034 where: short stacking energy: -54.437 Base-Backbone interact. energy: 0.315 local terms energy: -142.265643 where: bonds (distance) C4'-P energy: -52.611 bonds (distance) P-C4' energy: -51.173 flat angles C4'-P-C4' energy: -42.390 flat angles P-C4'-P energy: -5.360 tors. eta vs tors. theta energy: 9.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -238.714655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.714655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.714655 (E_RNA) where: Base-Base interactions energy: -95.342 where: short stacking energy: -86.548 Base-Backbone interact. energy: 0.669 local terms energy: -144.041622 where: bonds (distance) C4'-P energy: -44.537 bonds (distance) P-C4' energy: -41.159 flat angles C4'-P-C4' energy: -26.097 flat angles P-C4'-P energy: -19.840 tors. eta vs tors. theta energy: -12.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -887.731306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.731306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.731306 (E_RNA) where: Base-Base interactions energy: -615.835 where: short stacking energy: -280.465 Base-Backbone interact. energy: 0.535 local terms energy: -272.431163 where: bonds (distance) C4'-P energy: -41.806 bonds (distance) P-C4' energy: -52.642 flat angles C4'-P-C4' energy: -60.097 flat angles P-C4'-P energy: -40.633 tors. eta vs tors. theta energy: -77.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -831.065783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.065783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.065783 (E_RNA) where: Base-Base interactions energy: -547.747 where: short stacking energy: -233.178 Base-Backbone interact. energy: -0.364 local terms energy: -282.955381 where: bonds (distance) C4'-P energy: -55.558 bonds (distance) P-C4' energy: -60.857 flat angles C4'-P-C4' energy: -60.238 flat angles P-C4'-P energy: -39.166 tors. eta vs tors. theta energy: -67.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -809.631007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.631007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.631007 (E_RNA) where: Base-Base interactions energy: -551.244 where: short stacking energy: -222.350 Base-Backbone interact. energy: -3.309 local terms energy: -255.077393 where: bonds (distance) C4'-P energy: -44.159 bonds (distance) P-C4' energy: -54.594 flat angles C4'-P-C4' energy: -57.034 flat angles P-C4'-P energy: -41.688 tors. eta vs tors. theta energy: -57.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -751.276088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.276088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.276088 (E_RNA) where: Base-Base interactions energy: -509.335 where: short stacking energy: -233.702 Base-Backbone interact. energy: -1.031 local terms energy: -240.909928 where: bonds (distance) C4'-P energy: -49.461 bonds (distance) P-C4' energy: -50.271 flat angles C4'-P-C4' energy: -52.446 flat angles P-C4'-P energy: -28.959 tors. eta vs tors. theta energy: -59.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -659.661388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.661388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.661388 (E_RNA) where: Base-Base interactions energy: -419.182 where: short stacking energy: -193.191 Base-Backbone interact. energy: -0.459 local terms energy: -240.020915 where: bonds (distance) C4'-P energy: -53.272 bonds (distance) P-C4' energy: -51.293 flat angles C4'-P-C4' energy: -48.390 flat angles P-C4'-P energy: -38.745 tors. eta vs tors. theta energy: -48.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -624.064935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.064935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.064935 (E_RNA) where: Base-Base interactions energy: -400.512 where: short stacking energy: -193.243 Base-Backbone interact. energy: -0.841 local terms energy: -222.711794 where: bonds (distance) C4'-P energy: -55.728 bonds (distance) P-C4' energy: -49.270 flat angles C4'-P-C4' energy: -44.856 flat angles P-C4'-P energy: -25.857 tors. eta vs tors. theta energy: -47.001 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: 7 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -544.537215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.537215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.537215 (E_RNA) where: Base-Base interactions energy: -349.684 where: short stacking energy: -159.602 Base-Backbone interact. energy: 1.625 local terms energy: -196.477919 where: bonds (distance) C4'-P energy: -38.446 bonds (distance) P-C4' energy: -36.304 flat angles C4'-P-C4' energy: -48.017 flat angles P-C4'-P energy: -33.059 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: 8, replica: 2 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -263.997969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.997969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.997969 (E_RNA) where: Base-Base interactions energy: -106.425 where: short stacking energy: -94.855 Base-Backbone interact. energy: -0.598 local terms energy: -156.974869 where: bonds (distance) C4'-P energy: -40.543 bonds (distance) P-C4' energy: -53.584 flat angles C4'-P-C4' energy: -39.035 flat angles P-C4'-P energy: -22.161 tors. eta vs tors. theta energy: -1.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -333.057531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.057531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.057531 (E_RNA) where: Base-Base interactions energy: -159.909 where: short stacking energy: -94.945 Base-Backbone interact. energy: -0.049 local terms energy: -173.099838 where: bonds (distance) C4'-P energy: -41.288 bonds (distance) P-C4' energy: -51.182 flat angles C4'-P-C4' energy: -40.581 flat angles P-C4'-P energy: -28.595 tors. eta vs tors. theta energy: -11.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -238.871202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.871202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.871202 (E_RNA) where: Base-Base interactions energy: -95.254 where: short stacking energy: -76.007 Base-Backbone interact. energy: -0.845 local terms energy: -142.771765 where: bonds (distance) C4'-P energy: -38.800 bonds (distance) P-C4' energy: -45.320 flat angles C4'-P-C4' energy: -35.968 flat angles P-C4'-P energy: -24.120 tors. eta vs tors. theta energy: 1.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -902.042255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.042255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.042255 (E_RNA) where: Base-Base interactions energy: -610.963 where: short stacking energy: -273.438 Base-Backbone interact. energy: -0.486 local terms energy: -290.594022 where: bonds (distance) C4'-P energy: -52.800 bonds (distance) P-C4' energy: -53.749 flat angles C4'-P-C4' energy: -62.264 flat angles P-C4'-P energy: -40.713 tors. eta vs tors. theta energy: -81.067 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: 146 Temperature: 0.950000 Total energy: -837.315858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.315858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.315858 (E_RNA) where: Base-Base interactions energy: -582.536 where: short stacking energy: -256.418 Base-Backbone interact. energy: -1.507 local terms energy: -253.272965 where: bonds (distance) C4'-P energy: -41.872 bonds (distance) P-C4' energy: -48.558 flat angles C4'-P-C4' energy: -54.185 flat angles P-C4'-P energy: -40.755 tors. eta vs tors. theta energy: -67.903 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: 3, replica: 6 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -826.440607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.440607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.440607 (E_RNA) where: Base-Base interactions energy: -562.019 where: short stacking energy: -234.946 Base-Backbone interact. energy: -1.586 local terms energy: -262.834956 where: bonds (distance) C4'-P energy: -47.398 bonds (distance) P-C4' energy: -48.393 flat angles C4'-P-C4' energy: -57.559 flat angles P-C4'-P energy: -42.505 tors. eta vs tors. theta energy: -66.981 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: 4, replica: 5 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -726.529889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.529889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.529889 (E_RNA) where: Base-Base interactions energy: -485.242 where: short stacking energy: -214.666 Base-Backbone interact. energy: -0.704 local terms energy: -240.584735 where: bonds (distance) C4'-P energy: -49.880 bonds (distance) P-C4' energy: -52.718 flat angles C4'-P-C4' energy: -49.780 flat angles P-C4'-P energy: -32.274 tors. eta vs tors. theta energy: -55.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -657.671904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.671904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.671904 (E_RNA) where: Base-Base interactions energy: -446.609 where: short stacking energy: -198.194 Base-Backbone interact. energy: -1.752 local terms energy: -209.310721 where: bonds (distance) C4'-P energy: -39.402 bonds (distance) P-C4' energy: -43.946 flat angles C4'-P-C4' energy: -41.485 flat angles P-C4'-P energy: -29.098 tors. eta vs tors. theta energy: -55.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -622.244983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.244983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.244983 (E_RNA) where: Base-Base interactions energy: -408.531 where: short stacking energy: -172.916 Base-Backbone interact. energy: -0.160 local terms energy: -213.554087 where: bonds (distance) C4'-P energy: -45.411 bonds (distance) P-C4' energy: -49.604 flat angles C4'-P-C4' energy: -46.809 flat angles P-C4'-P energy: -29.038 tors. eta vs tors. theta energy: -42.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -513.240523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.240523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.240523 (E_RNA) where: Base-Base interactions energy: -318.927 where: short stacking energy: -152.218 Base-Backbone interact. energy: 1.236 local terms energy: -195.549793 where: bonds (distance) C4'-P energy: -39.796 bonds (distance) P-C4' energy: -45.792 flat angles C4'-P-C4' energy: -39.782 flat angles P-C4'-P energy: -26.693 tors. eta vs tors. theta energy: -43.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -276.900270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.900270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.900270 (E_RNA) where: Base-Base interactions energy: -124.108 where: short stacking energy: -100.872 Base-Backbone interact. energy: 0.440 local terms energy: -153.232080 where: bonds (distance) C4'-P energy: -42.057 bonds (distance) P-C4' energy: -42.459 flat angles C4'-P-C4' energy: -37.308 flat angles P-C4'-P energy: -26.929 tors. eta vs tors. theta energy: -4.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -333.051164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.051164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.051164 (E_RNA) where: Base-Base interactions energy: -183.483 where: short stacking energy: -114.248 Base-Backbone interact. energy: 2.063 local terms energy: -151.630954 where: bonds (distance) C4'-P energy: -38.817 bonds (distance) P-C4' energy: -44.108 flat angles C4'-P-C4' energy: -44.408 flat angles P-C4'-P energy: -11.022 tors. eta vs tors. theta energy: -13.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -213.101043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.101043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.101043 (E_RNA) where: Base-Base interactions energy: -66.829 where: short stacking energy: -56.666 Base-Backbone interact. energy: 0.453 local terms energy: -146.725075 where: bonds (distance) C4'-P energy: -40.754 bonds (distance) P-C4' energy: -47.280 flat angles C4'-P-C4' energy: -30.667 flat angles P-C4'-P energy: -29.075 tors. eta vs tors. theta energy: 1.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -881.776513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.776513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.776513 (E_RNA) where: Base-Base interactions energy: -612.479 where: short stacking energy: -257.481 Base-Backbone interact. energy: -0.296 local terms energy: -269.001589 where: bonds (distance) C4'-P energy: -47.625 bonds (distance) P-C4' energy: -53.666 flat angles C4'-P-C4' energy: -60.228 flat angles P-C4'-P energy: -28.606 tors. eta vs tors. theta energy: -78.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -845.114713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.114713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.114713 (E_RNA) where: Base-Base interactions energy: -595.036 where: short stacking energy: -246.644 Base-Backbone interact. energy: -2.491 local terms energy: -247.588171 where: bonds (distance) C4'-P energy: -46.157 bonds (distance) P-C4' energy: -49.109 flat angles C4'-P-C4' energy: -58.676 flat angles P-C4'-P energy: -31.889 tors. eta vs tors. theta energy: -61.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -795.345083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.345083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.345083 (E_RNA) where: Base-Base interactions energy: -545.559 where: short stacking energy: -231.769 Base-Backbone interact. energy: 2.582 local terms energy: -252.368701 where: bonds (distance) C4'-P energy: -46.078 bonds (distance) P-C4' energy: -48.823 flat angles C4'-P-C4' energy: -52.964 flat angles P-C4'-P energy: -38.685 tors. eta vs tors. theta energy: -65.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -743.293237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.293237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.293237 (E_RNA) where: Base-Base interactions energy: -501.478 where: short stacking energy: -232.871 Base-Backbone interact. energy: -0.862 local terms energy: -240.953395 where: bonds (distance) C4'-P energy: -46.979 bonds (distance) P-C4' energy: -45.039 flat angles C4'-P-C4' energy: -49.624 flat angles P-C4'-P energy: -34.328 tors. eta vs tors. theta energy: -64.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -667.834931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.834931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.834931 (E_RNA) where: Base-Base interactions energy: -443.772 where: short stacking energy: -198.874 Base-Backbone interact. energy: -1.208 local terms energy: -222.854722 where: bonds (distance) C4'-P energy: -45.030 bonds (distance) P-C4' energy: -49.132 flat angles C4'-P-C4' energy: -48.371 flat angles P-C4'-P energy: -22.904 tors. eta vs tors. theta energy: -57.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -622.125905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.125905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.125905 (E_RNA) where: Base-Base interactions energy: -403.662 where: short stacking energy: -195.298 Base-Backbone interact. energy: 0.039 local terms energy: -218.502682 where: bonds (distance) C4'-P energy: -48.062 bonds (distance) P-C4' energy: -46.788 flat angles C4'-P-C4' energy: -46.007 flat angles P-C4'-P energy: -25.668 tors. eta vs tors. theta energy: -51.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -514.228821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.228821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.228821 (E_RNA) where: Base-Base interactions energy: -321.682 where: short stacking energy: -143.926 Base-Backbone interact. energy: -0.316 local terms energy: -192.230939 where: bonds (distance) C4'-P energy: -44.381 bonds (distance) P-C4' energy: -49.690 flat angles C4'-P-C4' energy: -43.824 flat angles P-C4'-P energy: -25.303 tors. eta vs tors. theta energy: -29.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -385.983578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.983578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.983578 (E_RNA) where: Base-Base interactions energy: -200.522 where: short stacking energy: -120.887 Base-Backbone interact. energy: 1.647 local terms energy: -187.108286 where: bonds (distance) C4'-P energy: -41.372 bonds (distance) P-C4' energy: -52.225 flat angles C4'-P-C4' energy: -47.419 flat angles P-C4'-P energy: -20.651 tors. eta vs tors. theta energy: -25.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -296.327469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.327469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.327469 (E_RNA) where: Base-Base interactions energy: -138.501 where: short stacking energy: -85.967 Base-Backbone interact. energy: 0.128 local terms energy: -157.954429 where: bonds (distance) C4'-P energy: -44.363 bonds (distance) P-C4' energy: -39.083 flat angles C4'-P-C4' energy: -52.211 flat angles P-C4'-P energy: -22.871 tors. eta vs tors. theta energy: 0.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -218.088658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.088658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.088658 (E_RNA) where: Base-Base interactions energy: -79.698 where: short stacking energy: -67.025 Base-Backbone interact. energy: 3.255 local terms energy: -141.645624 where: bonds (distance) C4'-P energy: -42.508 bonds (distance) P-C4' energy: -41.544 flat angles C4'-P-C4' energy: -32.941 flat angles P-C4'-P energy: -28.436 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: 1, replica: 3 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -878.801199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.801199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.801199 (E_RNA) where: Base-Base interactions energy: -606.893 where: short stacking energy: -277.291 Base-Backbone interact. energy: -1.177 local terms energy: -270.731187 where: bonds (distance) C4'-P energy: -51.270 bonds (distance) P-C4' energy: -48.548 flat angles C4'-P-C4' energy: -56.868 flat angles P-C4'-P energy: -40.990 tors. eta vs tors. theta energy: -73.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -855.941222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.941222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.941222 (E_RNA) where: Base-Base interactions energy: -593.488 where: short stacking energy: -250.113 Base-Backbone interact. energy: 1.539 local terms energy: -263.991994 where: bonds (distance) C4'-P energy: -53.171 bonds (distance) P-C4' energy: -49.623 flat angles C4'-P-C4' energy: -59.829 flat angles P-C4'-P energy: -37.787 tors. eta vs tors. theta energy: -63.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -763.580629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.580629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.580629 (E_RNA) where: Base-Base interactions energy: -497.728 where: short stacking energy: -232.204 Base-Backbone interact. energy: -0.470 local terms energy: -265.382570 where: bonds (distance) C4'-P energy: -57.088 bonds (distance) P-C4' energy: -54.495 flat angles C4'-P-C4' energy: -53.136 flat angles P-C4'-P energy: -35.402 tors. eta vs tors. theta energy: -65.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -777.272254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.272254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.272254 (E_RNA) where: Base-Base interactions energy: -541.184 where: short stacking energy: -224.537 Base-Backbone interact. energy: 0.019 local terms energy: -236.106616 where: bonds (distance) C4'-P energy: -40.990 bonds (distance) P-C4' energy: -43.730 flat angles C4'-P-C4' energy: -51.763 flat angles P-C4'-P energy: -28.069 tors. eta vs tors. theta energy: -71.555 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: 1 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -686.178246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.178246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.178246 (E_RNA) where: Base-Base interactions energy: -441.282 where: short stacking energy: -195.804 Base-Backbone interact. energy: -0.274 local terms energy: -244.622023 where: bonds (distance) C4'-P energy: -51.255 bonds (distance) P-C4' energy: -53.989 flat angles C4'-P-C4' energy: -46.266 flat angles P-C4'-P energy: -44.284 tors. eta vs tors. theta energy: -48.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -605.621627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.621627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.621627 (E_RNA) where: Base-Base interactions energy: -382.193 where: short stacking energy: -188.680 Base-Backbone interact. energy: 0.900 local terms energy: -224.328388 where: bonds (distance) C4'-P energy: -46.166 bonds (distance) P-C4' energy: -46.296 flat angles C4'-P-C4' energy: -51.797 flat angles P-C4'-P energy: -28.670 tors. eta vs tors. theta energy: -51.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -528.016257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.016257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.016257 (E_RNA) where: Base-Base interactions energy: -337.948 where: short stacking energy: -163.170 Base-Backbone interact. energy: 2.010 local terms energy: -192.077918 where: bonds (distance) C4'-P energy: -38.527 bonds (distance) P-C4' energy: -45.325 flat angles C4'-P-C4' energy: -39.686 flat angles P-C4'-P energy: -18.845 tors. eta vs tors. theta energy: -49.695 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: 148 Temperature: 1.250000 Total energy: -384.963010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.963010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.963010 (E_RNA) where: Base-Base interactions energy: -222.540 where: short stacking energy: -121.339 Base-Backbone interact. energy: -0.668 local terms energy: -161.754919 where: bonds (distance) C4'-P energy: -46.773 bonds (distance) P-C4' energy: -42.524 flat angles C4'-P-C4' energy: -34.240 flat angles P-C4'-P energy: -26.966 tors. eta vs tors. theta energy: -11.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -303.232357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.232357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.232357 (E_RNA) where: Base-Base interactions energy: -131.116 where: short stacking energy: -92.949 Base-Backbone interact. energy: 2.727 local terms energy: -174.843021 where: bonds (distance) C4'-P energy: -51.375 bonds (distance) P-C4' energy: -46.529 flat angles C4'-P-C4' energy: -44.494 flat angles P-C4'-P energy: -35.039 tors. eta vs tors. theta energy: 2.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -221.690482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.690482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.690482 (E_RNA) where: Base-Base interactions energy: -73.858 where: short stacking energy: -53.143 Base-Backbone interact. energy: 1.537 local terms energy: -149.368940 where: bonds (distance) C4'-P energy: -47.797 bonds (distance) P-C4' energy: -45.140 flat angles C4'-P-C4' energy: -41.705 flat angles P-C4'-P energy: -22.837 tors. eta vs tors. theta energy: 8.109 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: 3 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -884.757482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.757482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.757482 (E_RNA) where: Base-Base interactions energy: -620.331 where: short stacking energy: -251.879 Base-Backbone interact. energy: 0.694 local terms energy: -265.120919 where: bonds (distance) C4'-P energy: -48.735 bonds (distance) P-C4' energy: -56.412 flat angles C4'-P-C4' energy: -61.479 flat angles P-C4'-P energy: -28.093 tors. eta vs tors. theta energy: -70.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -842.951581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.951581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.951581 (E_RNA) where: Base-Base interactions energy: -598.143 where: short stacking energy: -239.537 Base-Backbone interact. energy: -2.107 local terms energy: -242.701075 where: bonds (distance) C4'-P energy: -46.315 bonds (distance) P-C4' energy: -47.720 flat angles C4'-P-C4' energy: -50.584 flat angles P-C4'-P energy: -32.250 tors. eta vs tors. theta energy: -65.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -756.248455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.248455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.248455 (E_RNA) where: Base-Base interactions energy: -502.484 where: short stacking energy: -232.988 Base-Backbone interact. energy: -0.982 local terms energy: -252.782519 where: bonds (distance) C4'-P energy: -44.945 bonds (distance) P-C4' energy: -52.889 flat angles C4'-P-C4' energy: -55.480 flat angles P-C4'-P energy: -32.269 tors. eta vs tors. theta energy: -67.199 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: 6 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -760.162183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.162183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.162183 (E_RNA) where: Base-Base interactions energy: -513.475 where: short stacking energy: -212.479 Base-Backbone interact. energy: 0.009 local terms energy: -246.696849 where: bonds (distance) C4'-P energy: -53.071 bonds (distance) P-C4' energy: -52.096 flat angles C4'-P-C4' energy: -54.019 flat angles P-C4'-P energy: -33.871 tors. eta vs tors. theta energy: -53.640 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: 1 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -650.705053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.705053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.705053 (E_RNA) where: Base-Base interactions energy: -414.259 where: short stacking energy: -185.518 Base-Backbone interact. energy: -1.625 local terms energy: -234.820856 where: bonds (distance) C4'-P energy: -53.602 bonds (distance) P-C4' energy: -53.370 flat angles C4'-P-C4' energy: -52.567 flat angles P-C4'-P energy: -33.108 tors. eta vs tors. theta energy: -42.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -646.121867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.121867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.121867 (E_RNA) where: Base-Base interactions energy: -423.942 where: short stacking energy: -174.227 Base-Backbone interact. energy: -0.485 local terms energy: -221.694857 where: bonds (distance) C4'-P energy: -45.680 bonds (distance) P-C4' energy: -49.278 flat angles C4'-P-C4' energy: -45.900 flat angles P-C4'-P energy: -33.154 tors. eta vs tors. theta energy: -47.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -522.814158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.814158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.814158 (E_RNA) where: Base-Base interactions energy: -317.515 where: short stacking energy: -146.825 Base-Backbone interact. energy: 0.104 local terms energy: -205.402680 where: bonds (distance) C4'-P energy: -48.006 bonds (distance) P-C4' energy: -39.820 flat angles C4'-P-C4' energy: -44.245 flat angles P-C4'-P energy: -32.901 tors. eta vs tors. theta energy: -40.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -421.110817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.110817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.110817 (E_RNA) where: Base-Base interactions energy: -236.039 where: short stacking energy: -115.628 Base-Backbone interact. energy: -1.047 local terms energy: -184.024974 where: bonds (distance) C4'-P energy: -40.318 bonds (distance) P-C4' energy: -37.645 flat angles C4'-P-C4' energy: -50.140 flat angles P-C4'-P energy: -32.826 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: 9, replica: 2 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -300.725285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.725285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.725285 (E_RNA) where: Base-Base interactions energy: -150.430 where: short stacking energy: -103.618 Base-Backbone interact. energy: -0.620 local terms energy: -149.675821 where: bonds (distance) C4'-P energy: -44.174 bonds (distance) P-C4' energy: -39.049 flat angles C4'-P-C4' energy: -37.000 flat angles P-C4'-P energy: -25.680 tors. eta vs tors. theta energy: -3.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -235.890401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.890401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.890401 (E_RNA) where: Base-Base interactions energy: -89.322 where: short stacking energy: -61.758 Base-Backbone interact. energy: 1.290 local terms energy: -147.857892 where: bonds (distance) C4'-P energy: -38.345 bonds (distance) P-C4' energy: -47.173 flat angles C4'-P-C4' energy: -37.302 flat angles P-C4'-P energy: -22.212 tors. eta vs tors. theta energy: -2.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -890.087423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.087423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.087423 (E_RNA) where: Base-Base interactions energy: -615.550 where: short stacking energy: -253.736 Base-Backbone interact. energy: -0.349 local terms energy: -274.188680 where: bonds (distance) C4'-P energy: -53.820 bonds (distance) P-C4' energy: -52.729 flat angles C4'-P-C4' energy: -55.478 flat angles P-C4'-P energy: -33.882 tors. eta vs tors. theta energy: -78.279 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: 2, replica: 8 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -859.693118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.693118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.693118 (E_RNA) where: Base-Base interactions energy: -598.777 where: short stacking energy: -253.587 Base-Backbone interact. energy: -1.742 local terms energy: -259.173361 where: bonds (distance) C4'-P energy: -47.548 bonds (distance) P-C4' energy: -53.289 flat angles C4'-P-C4' energy: -54.823 flat angles P-C4'-P energy: -36.145 tors. eta vs tors. theta energy: -67.367 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: 3, replica: 5 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -769.912628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.912628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.912628 (E_RNA) where: Base-Base interactions energy: -500.145 where: short stacking energy: -241.898 Base-Backbone interact. energy: -0.375 local terms energy: -269.393535 where: bonds (distance) C4'-P energy: -54.873 bonds (distance) P-C4' energy: -46.723 flat angles C4'-P-C4' energy: -53.337 flat angles P-C4'-P energy: -42.436 tors. eta vs tors. theta energy: -72.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -739.160132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.160132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.160132 (E_RNA) where: Base-Base interactions energy: -514.051 where: short stacking energy: -206.911 Base-Backbone interact. energy: -1.942 local terms energy: -223.166591 where: bonds (distance) C4'-P energy: -44.758 bonds (distance) P-C4' energy: -44.456 flat angles C4'-P-C4' energy: -40.025 flat angles P-C4'-P energy: -37.499 tors. eta vs tors. theta energy: -56.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -644.968908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.968908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.968908 (E_RNA) where: Base-Base interactions energy: -421.656 where: short stacking energy: -186.336 Base-Backbone interact. energy: -0.724 local terms energy: -222.588739 where: bonds (distance) C4'-P energy: -48.804 bonds (distance) P-C4' energy: -46.842 flat angles C4'-P-C4' energy: -50.938 flat angles P-C4'-P energy: -26.173 tors. eta vs tors. theta energy: -49.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -632.576023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.576023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.576023 (E_RNA) where: Base-Base interactions energy: -400.564 where: short stacking energy: -175.825 Base-Backbone interact. energy: -0.938 local terms energy: -231.073321 where: bonds (distance) C4'-P energy: -49.474 bonds (distance) P-C4' energy: -50.226 flat angles C4'-P-C4' energy: -50.440 flat angles P-C4'-P energy: -32.682 tors. eta vs tors. theta energy: -48.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -521.128168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.128168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.128168 (E_RNA) where: Base-Base interactions energy: -333.284 where: short stacking energy: -165.304 Base-Backbone interact. energy: 5.289 local terms energy: -193.133665 where: bonds (distance) C4'-P energy: -43.988 bonds (distance) P-C4' energy: -47.836 flat angles C4'-P-C4' energy: -42.319 flat angles P-C4'-P energy: -22.937 tors. eta vs tors. theta energy: -36.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -502.328080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.328080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.328080 (E_RNA) where: Base-Base interactions energy: -316.214 where: short stacking energy: -142.456 Base-Backbone interact. energy: -0.746 local terms energy: -185.368377 where: bonds (distance) C4'-P energy: -30.554 bonds (distance) P-C4' energy: -52.093 flat angles C4'-P-C4' energy: -41.301 flat angles P-C4'-P energy: -35.820 tors. eta vs tors. theta energy: -25.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -305.998462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.998462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.998462 (E_RNA) where: Base-Base interactions energy: -146.404 where: short stacking energy: -93.060 Base-Backbone interact. energy: 0.831 local terms energy: -160.425590 where: bonds (distance) C4'-P energy: -41.846 bonds (distance) P-C4' energy: -46.471 flat angles C4'-P-C4' energy: -43.990 flat angles P-C4'-P energy: -17.999 tors. eta vs tors. theta energy: -10.120 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: 2 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -289.123599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.123599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.123599 (E_RNA) where: Base-Base interactions energy: -129.148 where: short stacking energy: -70.168 Base-Backbone interact. energy: -0.934 local terms energy: -159.040878 where: bonds (distance) C4'-P energy: -45.827 bonds (distance) P-C4' energy: -51.781 flat angles C4'-P-C4' energy: -39.609 flat angles P-C4'-P energy: -30.094 tors. eta vs tors. theta energy: 8.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -887.586546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.586546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.586546 (E_RNA) where: Base-Base interactions energy: -622.097 where: short stacking energy: -263.177 Base-Backbone interact. energy: 1.187 local terms energy: -266.675784 where: bonds (distance) C4'-P energy: -47.083 bonds (distance) P-C4' energy: -44.626 flat angles C4'-P-C4' energy: -56.597 flat angles P-C4'-P energy: -42.354 tors. eta vs tors. theta energy: -76.016 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: 2, replica: 8 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -851.492021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.492021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.492021 (E_RNA) where: Base-Base interactions energy: -595.593 where: short stacking energy: -238.020 Base-Backbone interact. energy: -1.498 local terms energy: -254.401502 where: bonds (distance) C4'-P energy: -43.876 bonds (distance) P-C4' energy: -45.439 flat angles C4'-P-C4' energy: -58.869 flat angles P-C4'-P energy: -37.897 tors. eta vs tors. theta energy: -68.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -753.618694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.618694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.618694 (E_RNA) where: Base-Base interactions energy: -488.986 where: short stacking energy: -243.504 Base-Backbone interact. energy: -1.973 local terms energy: -262.660123 where: bonds (distance) C4'-P energy: -45.296 bonds (distance) P-C4' energy: -47.008 flat angles C4'-P-C4' energy: -58.911 flat angles P-C4'-P energy: -38.086 tors. eta vs tors. theta energy: -73.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -806.941829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.941829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.941829 (E_RNA) where: Base-Base interactions energy: -548.912 where: short stacking energy: -233.246 Base-Backbone interact. energy: -0.913 local terms energy: -257.116516 where: bonds (distance) C4'-P energy: -47.899 bonds (distance) P-C4' energy: -52.028 flat angles C4'-P-C4' energy: -55.604 flat angles P-C4'-P energy: -37.170 tors. eta vs tors. theta energy: -64.416 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: 1 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -658.829293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.829293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.829293 (E_RNA) where: Base-Base interactions energy: -428.501 where: short stacking energy: -206.602 Base-Backbone interact. energy: -0.996 local terms energy: -229.332651 where: bonds (distance) C4'-P energy: -36.948 bonds (distance) P-C4' energy: -45.125 flat angles C4'-P-C4' energy: -56.954 flat angles P-C4'-P energy: -34.724 tors. eta vs tors. theta energy: -55.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -635.710279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.710279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.710279 (E_RNA) where: Base-Base interactions energy: -410.392 where: short stacking energy: -178.710 Base-Backbone interact. energy: -0.403 local terms energy: -224.915075 where: bonds (distance) C4'-P energy: -44.599 bonds (distance) P-C4' energy: -49.648 flat angles C4'-P-C4' energy: -46.826 flat angles P-C4'-P energy: -33.510 tors. eta vs tors. theta energy: -50.332 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: 7 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -526.824656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.824656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.824656 (E_RNA) where: Base-Base interactions energy: -332.281 where: short stacking energy: -171.588 Base-Backbone interact. energy: -0.801 local terms energy: -193.742737 where: bonds (distance) C4'-P energy: -44.571 bonds (distance) P-C4' energy: -36.927 flat angles C4'-P-C4' energy: -36.524 flat angles P-C4'-P energy: -38.176 tors. eta vs tors. theta energy: -37.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -445.735692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.735692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.735692 (E_RNA) where: Base-Base interactions energy: -270.155 where: short stacking energy: -131.991 Base-Backbone interact. energy: -0.454 local terms energy: -175.126266 where: bonds (distance) C4'-P energy: -30.029 bonds (distance) P-C4' energy: -45.483 flat angles C4'-P-C4' energy: -47.134 flat angles P-C4'-P energy: -32.938 tors. eta vs tors. theta energy: -19.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -359.678961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.678961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.678961 (E_RNA) where: Base-Base interactions energy: -199.572 where: short stacking energy: -119.510 Base-Backbone interact. energy: 0.988 local terms energy: -161.094603 where: bonds (distance) C4'-P energy: -37.038 bonds (distance) P-C4' energy: -40.615 flat angles C4'-P-C4' energy: -42.472 flat angles P-C4'-P energy: -27.180 tors. eta vs tors. theta energy: -13.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -223.169750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.169750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.169750 (E_RNA) where: Base-Base interactions energy: -83.516 where: short stacking energy: -57.092 Base-Backbone interact. energy: 0.820 local terms energy: -140.473797 where: bonds (distance) C4'-P energy: -54.283 bonds (distance) P-C4' energy: -34.733 flat angles C4'-P-C4' energy: -45.644 flat angles P-C4'-P energy: -21.101 tors. eta vs tors. theta energy: 15.288 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: 3 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -883.451419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.451419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.451419 (E_RNA) where: Base-Base interactions energy: -620.642 where: short stacking energy: -244.868 Base-Backbone interact. energy: 2.306 local terms energy: -265.115530 where: bonds (distance) C4'-P energy: -53.898 bonds (distance) P-C4' energy: -47.562 flat angles C4'-P-C4' energy: -54.627 flat angles P-C4'-P energy: -36.711 tors. eta vs tors. theta energy: -72.318 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: 2, replica: 8 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -834.238627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.238627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.238627 (E_RNA) where: Base-Base interactions energy: -563.180 where: short stacking energy: -231.941 Base-Backbone interact. energy: -2.003 local terms energy: -269.054693 where: bonds (distance) C4'-P energy: -52.164 bonds (distance) P-C4' energy: -57.859 flat angles C4'-P-C4' energy: -57.901 flat angles P-C4'-P energy: -36.855 tors. eta vs tors. theta energy: -64.275 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: 3, replica: 6 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -798.127625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.127625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.127625 (E_RNA) where: Base-Base interactions energy: -555.121 where: short stacking energy: -237.046 Base-Backbone interact. energy: -1.324 local terms energy: -241.682777 where: bonds (distance) C4'-P energy: -39.846 bonds (distance) P-C4' energy: -39.102 flat angles C4'-P-C4' energy: -50.054 flat angles P-C4'-P energy: -38.172 tors. eta vs tors. theta energy: -74.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -748.432413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.432413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.432413 (E_RNA) where: Base-Base interactions energy: -491.302 where: short stacking energy: -239.189 Base-Backbone interact. energy: -0.190 local terms energy: -256.940377 where: bonds (distance) C4'-P energy: -42.616 bonds (distance) P-C4' energy: -59.167 flat angles C4'-P-C4' energy: -53.444 flat angles P-C4'-P energy: -34.993 tors. eta vs tors. theta energy: -66.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -682.857822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.857822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.857822 (E_RNA) where: Base-Base interactions energy: -447.662 where: short stacking energy: -200.649 Base-Backbone interact. energy: 0.130 local terms energy: -235.326079 where: bonds (distance) C4'-P energy: -45.643 bonds (distance) P-C4' energy: -51.439 flat angles C4'-P-C4' energy: -53.256 flat angles P-C4'-P energy: -32.588 tors. eta vs tors. theta energy: -52.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -635.704642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.704642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.704642 (E_RNA) where: Base-Base interactions energy: -412.546 where: short stacking energy: -201.291 Base-Backbone interact. energy: 0.645 local terms energy: -223.803887 where: bonds (distance) C4'-P energy: -51.284 bonds (distance) P-C4' energy: -44.755 flat angles C4'-P-C4' energy: -45.698 flat angles P-C4'-P energy: -34.598 tors. eta vs tors. theta energy: -47.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -536.050251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.050251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.050251 (E_RNA) where: Base-Base interactions energy: -324.854 where: short stacking energy: -164.467 Base-Backbone interact. energy: -0.855 local terms energy: -210.341125 where: bonds (distance) C4'-P energy: -32.895 bonds (distance) P-C4' energy: -53.772 flat angles C4'-P-C4' energy: -49.257 flat angles P-C4'-P energy: -37.168 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: 8, replica: 10 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -426.429101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.429101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.429101 (E_RNA) where: Base-Base interactions energy: -251.187 where: short stacking energy: -128.122 Base-Backbone interact. energy: -0.507 local terms energy: -174.734799 where: bonds (distance) C4'-P energy: -38.518 bonds (distance) P-C4' energy: -52.004 flat angles C4'-P-C4' energy: -41.578 flat angles P-C4'-P energy: -22.855 tors. eta vs tors. theta energy: -19.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -358.002695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.002695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.002695 (E_RNA) where: Base-Base interactions energy: -200.760 where: short stacking energy: -89.840 Base-Backbone interact. energy: 0.685 local terms energy: -157.928268 where: bonds (distance) C4'-P energy: -50.890 bonds (distance) P-C4' energy: -47.660 flat angles C4'-P-C4' energy: -35.749 flat angles P-C4'-P energy: -22.033 tors. eta vs tors. theta energy: -1.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -221.216400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.216400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.216400 (E_RNA) where: Base-Base interactions energy: -76.553 where: short stacking energy: -56.686 Base-Backbone interact. energy: 1.089 local terms energy: -145.751502 where: bonds (distance) C4'-P energy: -44.877 bonds (distance) P-C4' energy: -42.962 flat angles C4'-P-C4' energy: -39.802 flat angles P-C4'-P energy: -12.711 tors. eta vs tors. theta energy: -5.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -871.956686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.956686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.956686 (E_RNA) where: Base-Base interactions energy: -604.084 where: short stacking energy: -245.224 Base-Backbone interact. energy: -0.464 local terms energy: -267.408673 where: bonds (distance) C4'-P energy: -46.439 bonds (distance) P-C4' energy: -53.896 flat angles C4'-P-C4' energy: -58.352 flat angles P-C4'-P energy: -36.239 tors. eta vs tors. theta energy: -72.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -845.221753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.221753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.221753 (E_RNA) where: Base-Base interactions energy: -579.550 where: short stacking energy: -244.904 Base-Backbone interact. energy: -0.864 local terms energy: -264.807775 where: bonds (distance) C4'-P energy: -50.307 bonds (distance) P-C4' energy: -53.969 flat angles C4'-P-C4' energy: -51.765 flat angles P-C4'-P energy: -38.202 tors. eta vs tors. theta energy: -70.566 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: 153 Temperature: 1.000000 Total energy: -803.119350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.119350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.119350 (E_RNA) where: Base-Base interactions energy: -541.630 where: short stacking energy: -238.254 Base-Backbone interact. energy: -0.474 local terms energy: -261.015416 where: bonds (distance) C4'-P energy: -45.040 bonds (distance) P-C4' energy: -48.904 flat angles C4'-P-C4' energy: -61.835 flat angles P-C4'-P energy: -35.456 tors. eta vs tors. theta energy: -69.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -700.427987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.427987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.427987 (E_RNA) where: Base-Base interactions energy: -441.488 where: short stacking energy: -211.955 Base-Backbone interact. energy: -1.080 local terms energy: -257.860389 where: bonds (distance) C4'-P energy: -52.319 bonds (distance) P-C4' energy: -51.178 flat angles C4'-P-C4' energy: -51.177 flat angles P-C4'-P energy: -42.283 tors. eta vs tors. theta energy: -60.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -671.002938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.002938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.002938 (E_RNA) where: Base-Base interactions energy: -449.043 where: short stacking energy: -192.761 Base-Backbone interact. energy: -0.889 local terms energy: -221.070875 where: bonds (distance) C4'-P energy: -37.096 bonds (distance) P-C4' energy: -48.534 flat angles C4'-P-C4' energy: -56.398 flat angles P-C4'-P energy: -29.052 tors. eta vs tors. theta energy: -49.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -643.273221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.273221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.273221 (E_RNA) where: Base-Base interactions energy: -415.190 where: short stacking energy: -186.964 Base-Backbone interact. energy: 0.479 local terms energy: -228.562020 where: bonds (distance) C4'-P energy: -46.112 bonds (distance) P-C4' energy: -44.655 flat angles C4'-P-C4' energy: -53.917 flat angles P-C4'-P energy: -31.209 tors. eta vs tors. theta energy: -52.669 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: 7, replica: 7 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -520.069190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.069190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.069190 (E_RNA) where: Base-Base interactions energy: -331.098 where: short stacking energy: -148.730 Base-Backbone interact. energy: 0.335 local terms energy: -189.305962 where: bonds (distance) C4'-P energy: -42.520 bonds (distance) P-C4' energy: -42.720 flat angles C4'-P-C4' energy: -48.597 flat angles P-C4'-P energy: -33.050 tors. eta vs tors. theta energy: -22.420 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: 4 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -378.214230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.214230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.214230 (E_RNA) where: Base-Base interactions energy: -197.125 where: short stacking energy: -117.034 Base-Backbone interact. energy: -0.295 local terms energy: -180.794575 where: bonds (distance) C4'-P energy: -45.435 bonds (distance) P-C4' energy: -43.124 flat angles C4'-P-C4' energy: -44.289 flat angles P-C4'-P energy: -27.041 tors. eta vs tors. theta energy: -20.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -348.670104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.670104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.670104 (E_RNA) where: Base-Base interactions energy: -182.328 where: short stacking energy: -105.804 Base-Backbone interact. energy: 2.379 local terms energy: -168.721239 where: bonds (distance) C4'-P energy: -45.325 bonds (distance) P-C4' energy: -51.493 flat angles C4'-P-C4' energy: -40.135 flat angles P-C4'-P energy: -16.911 tors. eta vs tors. theta energy: -14.858 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: 2 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -208.479388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.479388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.479388 (E_RNA) where: Base-Base interactions energy: -68.025 where: short stacking energy: -44.998 Base-Backbone interact. energy: -1.611 local terms energy: -138.842931 where: bonds (distance) C4'-P energy: -31.541 bonds (distance) P-C4' energy: -45.876 flat angles C4'-P-C4' energy: -39.049 flat angles P-C4'-P energy: -23.698 tors. eta vs tors. theta energy: 1.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -884.922837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.922837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.922837 (E_RNA) where: Base-Base interactions energy: -603.062 where: short stacking energy: -251.781 Base-Backbone interact. energy: -1.033 local terms energy: -280.828171 where: bonds (distance) C4'-P energy: -55.517 bonds (distance) P-C4' energy: -55.878 flat angles C4'-P-C4' energy: -58.791 flat angles P-C4'-P energy: -38.467 tors. eta vs tors. theta energy: -72.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -846.390493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.390493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.390493 (E_RNA) where: Base-Base interactions energy: -583.759 where: short stacking energy: -240.774 Base-Backbone interact. energy: 1.709 local terms energy: -264.339855 where: bonds (distance) C4'-P energy: -48.641 bonds (distance) P-C4' energy: -51.983 flat angles C4'-P-C4' energy: -59.047 flat angles P-C4'-P energy: -35.978 tors. eta vs tors. theta energy: -68.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -783.279062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.279062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.279062 (E_RNA) where: Base-Base interactions energy: -524.559 where: short stacking energy: -222.832 Base-Backbone interact. energy: -1.282 local terms energy: -257.437962 where: bonds (distance) C4'-P energy: -57.175 bonds (distance) P-C4' energy: -39.552 flat angles C4'-P-C4' energy: -56.640 flat angles P-C4'-P energy: -41.894 tors. eta vs tors. theta energy: -62.177 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: 4, replica: 5 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -710.450909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.450909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.450909 (E_RNA) where: Base-Base interactions energy: -459.621 where: short stacking energy: -218.498 Base-Backbone interact. energy: -0.791 local terms energy: -250.039053 where: bonds (distance) C4'-P energy: -48.346 bonds (distance) P-C4' energy: -51.184 flat angles C4'-P-C4' energy: -44.619 flat angles P-C4'-P energy: -36.656 tors. eta vs tors. theta energy: -69.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -653.631185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.631185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.631185 (E_RNA) where: Base-Base interactions energy: -421.912 where: short stacking energy: -189.383 Base-Backbone interact. energy: -0.396 local terms energy: -231.322246 where: bonds (distance) C4'-P energy: -46.406 bonds (distance) P-C4' energy: -54.555 flat angles C4'-P-C4' energy: -39.503 flat angles P-C4'-P energy: -35.451 tors. eta vs tors. theta energy: -55.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -653.598484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.598484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.598484 (E_RNA) where: Base-Base interactions energy: -437.045 where: short stacking energy: -194.347 Base-Backbone interact. energy: -2.665 local terms energy: -213.887695 where: bonds (distance) C4'-P energy: -37.183 bonds (distance) P-C4' energy: -49.386 flat angles C4'-P-C4' energy: -42.055 flat angles P-C4'-P energy: -36.819 tors. eta vs tors. theta energy: -48.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -533.634210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.634210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.634210 (E_RNA) where: Base-Base interactions energy: -339.300 where: short stacking energy: -160.600 Base-Backbone interact. energy: -0.918 local terms energy: -193.416491 where: bonds (distance) C4'-P energy: -43.911 bonds (distance) P-C4' energy: -50.773 flat angles C4'-P-C4' energy: -44.440 flat angles P-C4'-P energy: -23.232 tors. eta vs tors. theta energy: -31.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -360.113596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.113596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.113596 (E_RNA) where: Base-Base interactions energy: -184.647 where: short stacking energy: -106.020 Base-Backbone interact. energy: 1.891 local terms energy: -177.357306 where: bonds (distance) C4'-P energy: -45.020 bonds (distance) P-C4' energy: -51.367 flat angles C4'-P-C4' energy: -40.040 flat angles P-C4'-P energy: -26.569 tors. eta vs tors. theta energy: -14.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -362.741560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.741560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.741560 (E_RNA) where: Base-Base interactions energy: -203.256 where: short stacking energy: -117.699 Base-Backbone interact. energy: -0.435 local terms energy: -159.050581 where: bonds (distance) C4'-P energy: -44.401 bonds (distance) P-C4' energy: -51.290 flat angles C4'-P-C4' energy: -34.128 flat angles P-C4'-P energy: -18.840 tors. eta vs tors. theta energy: -10.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -224.912702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.912702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.912702 (E_RNA) where: Base-Base interactions energy: -67.803 where: short stacking energy: -63.798 Base-Backbone interact. energy: -0.719 local terms energy: -156.390502 where: bonds (distance) C4'-P energy: -47.634 bonds (distance) P-C4' energy: -43.410 flat angles C4'-P-C4' energy: -39.075 flat angles P-C4'-P energy: -27.441 tors. eta vs tors. theta energy: 1.170 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: 3 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -880.450080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.450080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.450080 (E_RNA) where: Base-Base interactions energy: -595.437 where: short stacking energy: -268.065 Base-Backbone interact. energy: -0.207 local terms energy: -284.805679 where: bonds (distance) C4'-P energy: -57.330 bonds (distance) P-C4' energy: -55.284 flat angles C4'-P-C4' energy: -55.924 flat angles P-C4'-P energy: -43.278 tors. eta vs tors. theta energy: -72.989 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: 2, replica: 8 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -841.864045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.864045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.864045 (E_RNA) where: Base-Base interactions energy: -578.950 where: short stacking energy: -243.592 Base-Backbone interact. energy: -1.990 local terms energy: -260.924255 where: bonds (distance) C4'-P energy: -53.730 bonds (distance) P-C4' energy: -49.361 flat angles C4'-P-C4' energy: -58.139 flat angles P-C4'-P energy: -33.361 tors. eta vs tors. theta energy: -66.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -798.350644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.350644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.350644 (E_RNA) where: Base-Base interactions energy: -561.338 where: short stacking energy: -222.084 Base-Backbone interact. energy: -1.420 local terms energy: -235.593073 where: bonds (distance) C4'-P energy: -46.372 bonds (distance) P-C4' energy: -43.390 flat angles C4'-P-C4' energy: -58.476 flat angles P-C4'-P energy: -28.967 tors. eta vs tors. theta energy: -58.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -710.179314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.179314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.179314 (E_RNA) where: Base-Base interactions energy: -469.007 where: short stacking energy: -211.844 Base-Backbone interact. energy: 0.420 local terms energy: -241.592715 where: bonds (distance) C4'-P energy: -43.294 bonds (distance) P-C4' energy: -48.235 flat angles C4'-P-C4' energy: -52.557 flat angles P-C4'-P energy: -37.983 tors. eta vs tors. theta energy: -59.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -683.179088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.179088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.179088 (E_RNA) where: Base-Base interactions energy: -453.359 where: short stacking energy: -201.077 Base-Backbone interact. energy: 0.965 local terms energy: -230.785579 where: bonds (distance) C4'-P energy: -35.298 bonds (distance) P-C4' energy: -43.684 flat angles C4'-P-C4' energy: -51.888 flat angles P-C4'-P energy: -35.525 tors. eta vs tors. theta energy: -64.391 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: 9 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -647.193416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.193416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.193416 (E_RNA) where: Base-Base interactions energy: -415.805 where: short stacking energy: -193.092 Base-Backbone interact. energy: -0.053 local terms energy: -231.335041 where: bonds (distance) C4'-P energy: -47.974 bonds (distance) P-C4' energy: -45.926 flat angles C4'-P-C4' energy: -48.397 flat angles P-C4'-P energy: -27.368 tors. eta vs tors. theta energy: -61.670 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: 7 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -539.573910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.573910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.573910 (E_RNA) where: Base-Base interactions energy: -353.730 where: short stacking energy: -170.657 Base-Backbone interact. energy: -1.073 local terms energy: -184.770887 where: bonds (distance) C4'-P energy: -46.383 bonds (distance) P-C4' energy: -41.250 flat angles C4'-P-C4' energy: -43.244 flat angles P-C4'-P energy: -24.427 tors. eta vs tors. theta energy: -29.467 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: 4 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -397.803306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.803306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.803306 (E_RNA) where: Base-Base interactions energy: -238.606 where: short stacking energy: -117.864 Base-Backbone interact. energy: 0.875 local terms energy: -160.071920 where: bonds (distance) C4'-P energy: -42.805 bonds (distance) P-C4' energy: -36.438 flat angles C4'-P-C4' energy: -30.942 flat angles P-C4'-P energy: -30.943 tors. eta vs tors. theta energy: -18.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -322.684947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.684947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.684947 (E_RNA) where: Base-Base interactions energy: -165.299 where: short stacking energy: -85.501 Base-Backbone interact. energy: -1.454 local terms energy: -155.931842 where: bonds (distance) C4'-P energy: -42.476 bonds (distance) P-C4' energy: -49.983 flat angles C4'-P-C4' energy: -32.441 flat angles P-C4'-P energy: -22.179 tors. eta vs tors. theta energy: -8.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -224.886269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.886269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.886269 (E_RNA) where: Base-Base interactions energy: -89.348 where: short stacking energy: -79.162 Base-Backbone interact. energy: 0.756 local terms energy: -136.294209 where: bonds (distance) C4'-P energy: -42.768 bonds (distance) P-C4' energy: -41.050 flat angles C4'-P-C4' energy: -33.636 flat angles P-C4'-P energy: -22.057 tors. eta vs tors. theta energy: 3.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -873.126564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.126564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.126564 (E_RNA) where: Base-Base interactions energy: -590.213 where: short stacking energy: -258.085 Base-Backbone interact. energy: 0.085 local terms energy: -282.998984 where: bonds (distance) C4'-P energy: -49.518 bonds (distance) P-C4' energy: -61.981 flat angles C4'-P-C4' energy: -58.282 flat angles P-C4'-P energy: -35.098 tors. eta vs tors. theta energy: -78.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -871.654145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.654145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.654145 (E_RNA) where: Base-Base interactions energy: -596.093 where: short stacking energy: -261.015 Base-Backbone interact. energy: -1.081 local terms energy: -274.480130 where: bonds (distance) C4'-P energy: -48.255 bonds (distance) P-C4' energy: -54.126 flat angles C4'-P-C4' energy: -61.655 flat angles P-C4'-P energy: -32.871 tors. eta vs tors. theta energy: -77.572 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: 6 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -806.386962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.386962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.386962 (E_RNA) where: Base-Base interactions energy: -544.314 where: short stacking energy: -226.644 Base-Backbone interact. energy: -0.214 local terms energy: -261.858885 where: bonds (distance) C4'-P energy: -40.857 bonds (distance) P-C4' energy: -52.064 flat angles C4'-P-C4' energy: -61.886 flat angles P-C4'-P energy: -41.165 tors. eta vs tors. theta energy: -65.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -750.582416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.582416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.582416 (E_RNA) where: Base-Base interactions energy: -491.619 where: short stacking energy: -245.164 Base-Backbone interact. energy: 0.657 local terms energy: -259.621340 where: bonds (distance) C4'-P energy: -45.941 bonds (distance) P-C4' energy: -55.824 flat angles C4'-P-C4' energy: -59.051 flat angles P-C4'-P energy: -32.361 tors. eta vs tors. theta energy: -66.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -706.339995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.339995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.339995 (E_RNA) where: Base-Base interactions energy: -470.947 where: short stacking energy: -219.048 Base-Backbone interact. energy: -0.705 local terms energy: -234.687763 where: bonds (distance) C4'-P energy: -46.866 bonds (distance) P-C4' energy: -45.872 flat angles C4'-P-C4' energy: -49.113 flat angles P-C4'-P energy: -32.858 tors. eta vs tors. theta energy: -59.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -628.792404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.792404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.792404 (E_RNA) where: Base-Base interactions energy: -421.966 where: short stacking energy: -187.676 Base-Backbone interact. energy: -0.895 local terms energy: -205.931033 where: bonds (distance) C4'-P energy: -42.903 bonds (distance) P-C4' energy: -48.187 flat angles C4'-P-C4' energy: -40.006 flat angles P-C4'-P energy: -29.425 tors. eta vs tors. theta energy: -45.410 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: 7 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -515.667642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.667642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.667642 (E_RNA) where: Base-Base interactions energy: -309.719 where: short stacking energy: -144.840 Base-Backbone interact. energy: -1.140 local terms energy: -204.808232 where: bonds (distance) C4'-P energy: -52.600 bonds (distance) P-C4' energy: -47.308 flat angles C4'-P-C4' energy: -42.442 flat angles P-C4'-P energy: -32.431 tors. eta vs tors. theta energy: -30.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -384.262672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.262672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.262672 (E_RNA) where: Base-Base interactions energy: -213.557 where: short stacking energy: -116.952 Base-Backbone interact. energy: 2.078 local terms energy: -172.783254 where: bonds (distance) C4'-P energy: -46.107 bonds (distance) P-C4' energy: -47.584 flat angles C4'-P-C4' energy: -38.273 flat angles P-C4'-P energy: -25.983 tors. eta vs tors. theta energy: -14.835 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: 2 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -233.403743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.403743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.403743 (E_RNA) where: Base-Base interactions energy: -81.555 where: short stacking energy: -67.506 Base-Backbone interact. energy: -1.337 local terms energy: -150.511728 where: bonds (distance) C4'-P energy: -46.340 bonds (distance) P-C4' energy: -44.011 flat angles C4'-P-C4' energy: -44.271 flat angles P-C4'-P energy: -13.940 tors. eta vs tors. theta energy: -1.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -335.211675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.211675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.211675 (E_RNA) where: Base-Base interactions energy: -172.277 where: short stacking energy: -98.543 Base-Backbone interact. energy: 3.888 local terms energy: -166.822707 where: bonds (distance) C4'-P energy: -48.669 bonds (distance) P-C4' energy: -36.809 flat angles C4'-P-C4' energy: -39.135 flat angles P-C4'-P energy: -34.691 tors. eta vs tors. theta energy: -7.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -873.521589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.521589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.521589 (E_RNA) where: Base-Base interactions energy: -605.929 where: short stacking energy: -251.965 Base-Backbone interact. energy: -1.209 local terms energy: -266.383594 where: bonds (distance) C4'-P energy: -50.867 bonds (distance) P-C4' energy: -53.168 flat angles C4'-P-C4' energy: -55.953 flat angles P-C4'-P energy: -34.057 tors. eta vs tors. theta energy: -72.339 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: 3 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -878.324119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.324119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.324119 (E_RNA) where: Base-Base interactions energy: -608.383 where: short stacking energy: -259.776 Base-Backbone interact. energy: -0.377 local terms energy: -269.564054 where: bonds (distance) C4'-P energy: -46.756 bonds (distance) P-C4' energy: -51.812 flat angles C4'-P-C4' energy: -59.653 flat angles P-C4'-P energy: -38.778 tors. eta vs tors. theta energy: -72.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -803.973146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.973146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.973146 (E_RNA) where: Base-Base interactions energy: -543.509 where: short stacking energy: -238.130 Base-Backbone interact. energy: -1.363 local terms energy: -259.100570 where: bonds (distance) C4'-P energy: -55.886 bonds (distance) P-C4' energy: -44.283 flat angles C4'-P-C4' energy: -53.474 flat angles P-C4'-P energy: -37.790 tors. eta vs tors. theta energy: -67.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -715.985859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.985859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.985859 (E_RNA) where: Base-Base interactions energy: -478.509 where: short stacking energy: -216.538 Base-Backbone interact. energy: 3.433 local terms energy: -240.909644 where: bonds (distance) C4'-P energy: -45.374 bonds (distance) P-C4' energy: -52.439 flat angles C4'-P-C4' energy: -48.250 flat angles P-C4'-P energy: -31.055 tors. eta vs tors. theta energy: -63.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -710.858351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.858351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.858351 (E_RNA) where: Base-Base interactions energy: -477.399 where: short stacking energy: -219.870 Base-Backbone interact. energy: -0.124 local terms energy: -233.335314 where: bonds (distance) C4'-P energy: -48.080 bonds (distance) P-C4' energy: -42.123 flat angles C4'-P-C4' energy: -47.740 flat angles P-C4'-P energy: -30.855 tors. eta vs tors. theta energy: -64.537 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: 1 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -602.564971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.564971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.564971 (E_RNA) where: Base-Base interactions energy: -393.242 where: short stacking energy: -179.683 Base-Backbone interact. energy: -0.041 local terms energy: -209.282337 where: bonds (distance) C4'-P energy: -46.662 bonds (distance) P-C4' energy: -36.899 flat angles C4'-P-C4' energy: -51.028 flat angles P-C4'-P energy: -29.124 tors. eta vs tors. theta energy: -45.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -525.371955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.371955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.371955 (E_RNA) where: Base-Base interactions energy: -326.634 where: short stacking energy: -149.818 Base-Backbone interact. energy: -0.423 local terms energy: -198.314890 where: bonds (distance) C4'-P energy: -40.205 bonds (distance) P-C4' energy: -42.167 flat angles C4'-P-C4' energy: -57.190 flat angles P-C4'-P energy: -31.031 tors. eta vs tors. theta energy: -27.723 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: 4 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -381.193306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.193306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.193306 (E_RNA) where: Base-Base interactions energy: -213.893 where: short stacking energy: -112.786 Base-Backbone interact. energy: -0.349 local terms energy: -166.952137 where: bonds (distance) C4'-P energy: -49.497 bonds (distance) P-C4' energy: -32.797 flat angles C4'-P-C4' energy: -37.412 flat angles P-C4'-P energy: -21.945 tors. eta vs tors. theta energy: -25.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -240.652064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.652064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.652064 (E_RNA) where: Base-Base interactions energy: -96.655 where: short stacking energy: -81.126 Base-Backbone interact. energy: -0.689 local terms energy: -143.307801 where: bonds (distance) C4'-P energy: -33.017 bonds (distance) P-C4' energy: -51.415 flat angles C4'-P-C4' energy: -30.209 flat angles P-C4'-P energy: -17.750 tors. eta vs tors. theta energy: -10.916 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: 10 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -383.835568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.835568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.835568 (E_RNA) where: Base-Base interactions energy: -218.773 where: short stacking energy: -119.715 Base-Backbone interact. energy: 1.207 local terms energy: -166.269706 where: bonds (distance) C4'-P energy: -39.455 bonds (distance) P-C4' energy: -42.419 flat angles C4'-P-C4' energy: -41.370 flat angles P-C4'-P energy: -30.704 tors. eta vs tors. theta energy: -12.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -877.877144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.877144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.877144 (E_RNA) where: Base-Base interactions energy: -612.391 where: short stacking energy: -253.213 Base-Backbone interact. energy: -0.989 local terms energy: -264.497310 where: bonds (distance) C4'-P energy: -47.114 bonds (distance) P-C4' energy: -53.907 flat angles C4'-P-C4' energy: -60.987 flat angles P-C4'-P energy: -35.671 tors. eta vs tors. theta energy: -66.817 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: 3 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -873.337092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.337092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.337092 (E_RNA) where: Base-Base interactions energy: -600.717 where: short stacking energy: -256.584 Base-Backbone interact. energy: -0.314 local terms energy: -272.306502 where: bonds (distance) C4'-P energy: -50.469 bonds (distance) P-C4' energy: -60.633 flat angles C4'-P-C4' energy: -56.805 flat angles P-C4'-P energy: -27.070 tors. eta vs tors. theta energy: -77.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -788.055900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.055900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.055900 (E_RNA) where: Base-Base interactions energy: -541.711 where: short stacking energy: -222.464 Base-Backbone interact. energy: -0.674 local terms energy: -245.670338 where: bonds (distance) C4'-P energy: -44.304 bonds (distance) P-C4' energy: -52.724 flat angles C4'-P-C4' energy: -54.400 flat angles P-C4'-P energy: -31.427 tors. eta vs tors. theta energy: -62.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -732.111270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.111270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.111270 (E_RNA) where: Base-Base interactions energy: -483.077 where: short stacking energy: -216.822 Base-Backbone interact. energy: -2.030 local terms energy: -247.003768 where: bonds (distance) C4'-P energy: -46.001 bonds (distance) P-C4' energy: -49.204 flat angles C4'-P-C4' energy: -48.548 flat angles P-C4'-P energy: -40.371 tors. eta vs tors. theta energy: -62.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -698.688574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.688574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.688574 (E_RNA) where: Base-Base interactions energy: -481.563 where: short stacking energy: -221.535 Base-Backbone interact. energy: 0.001 local terms energy: -217.127055 where: bonds (distance) C4'-P energy: -31.378 bonds (distance) P-C4' energy: -42.222 flat angles C4'-P-C4' energy: -48.050 flat angles P-C4'-P energy: -34.530 tors. eta vs tors. theta energy: -60.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -624.703275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.703275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.703275 (E_RNA) where: Base-Base interactions energy: -431.851 where: short stacking energy: -184.095 Base-Backbone interact. energy: -1.776 local terms energy: -191.076869 where: bonds (distance) C4'-P energy: -41.043 bonds (distance) P-C4' energy: -34.630 flat angles C4'-P-C4' energy: -44.369 flat angles P-C4'-P energy: -26.494 tors. eta vs tors. theta energy: -44.541 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: 7 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -523.960406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.960406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.960406 (E_RNA) where: Base-Base interactions energy: -310.423 where: short stacking energy: -152.834 Base-Backbone interact. energy: -1.024 local terms energy: -212.513465 where: bonds (distance) C4'-P energy: -42.427 bonds (distance) P-C4' energy: -52.788 flat angles C4'-P-C4' energy: -46.195 flat angles P-C4'-P energy: -34.653 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: 8, replica: 4 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -369.772543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.772543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.772543 (E_RNA) where: Base-Base interactions energy: -227.366 where: short stacking energy: -104.513 Base-Backbone interact. energy: -0.676 local terms energy: -141.730423 where: bonds (distance) C4'-P energy: -41.709 bonds (distance) P-C4' energy: -39.381 flat angles C4'-P-C4' energy: -39.413 flat angles P-C4'-P energy: -18.914 tors. eta vs tors. theta energy: -2.314 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: 10 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -385.451645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.451645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.451645 (E_RNA) where: Base-Base interactions energy: -209.289 where: short stacking energy: -102.544 Base-Backbone interact. energy: -0.885 local terms energy: -175.277807 where: bonds (distance) C4'-P energy: -49.330 bonds (distance) P-C4' energy: -49.002 flat angles C4'-P-C4' energy: -42.055 flat angles P-C4'-P energy: -22.368 tors. eta vs tors. theta energy: -12.523 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: 2 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -261.639589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.639589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.639589 (E_RNA) where: Base-Base interactions energy: -129.418 where: short stacking energy: -80.921 Base-Backbone interact. energy: 1.220 local terms energy: -133.442000 where: bonds (distance) C4'-P energy: -40.763 bonds (distance) P-C4' energy: -41.145 flat angles C4'-P-C4' energy: -22.809 flat angles P-C4'-P energy: -29.829 tors. eta vs tors. theta energy: 1.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -878.030989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.030989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.030989 (E_RNA) where: Base-Base interactions energy: -613.521 where: short stacking energy: -247.324 Base-Backbone interact. energy: 0.059 local terms energy: -264.568710 where: bonds (distance) C4'-P energy: -47.066 bonds (distance) P-C4' energy: -54.683 flat angles C4'-P-C4' energy: -57.307 flat angles P-C4'-P energy: -36.878 tors. eta vs tors. theta energy: -68.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -876.509545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.509545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.509545 (E_RNA) where: Base-Base interactions energy: -612.147 where: short stacking energy: -272.248 Base-Backbone interact. energy: 0.067 local terms energy: -264.429575 where: bonds (distance) C4'-P energy: -47.555 bonds (distance) P-C4' energy: -44.237 flat angles C4'-P-C4' energy: -53.998 flat angles P-C4'-P energy: -41.632 tors. eta vs tors. theta energy: -77.007 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: 6 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -819.500627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.500627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.500627 (E_RNA) where: Base-Base interactions energy: -566.300 where: short stacking energy: -250.004 Base-Backbone interact. energy: 0.299 local terms energy: -253.499867 where: bonds (distance) C4'-P energy: -51.269 bonds (distance) P-C4' energy: -44.753 flat angles C4'-P-C4' energy: -56.819 flat angles P-C4'-P energy: -37.954 tors. eta vs tors. theta energy: -62.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -779.724812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.724812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.724812 (E_RNA) where: Base-Base interactions energy: -526.671 where: short stacking energy: -228.496 Base-Backbone interact. energy: -2.611 local terms energy: -250.442689 where: bonds (distance) C4'-P energy: -44.532 bonds (distance) P-C4' energy: -59.045 flat angles C4'-P-C4' energy: -53.173 flat angles P-C4'-P energy: -32.571 tors. eta vs tors. theta energy: -61.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -668.754502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.754502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.754502 (E_RNA) where: Base-Base interactions energy: -453.033 where: short stacking energy: -200.578 Base-Backbone interact. energy: -2.170 local terms energy: -213.551021 where: bonds (distance) C4'-P energy: -41.895 bonds (distance) P-C4' energy: -29.711 flat angles C4'-P-C4' energy: -50.380 flat angles P-C4'-P energy: -39.883 tors. eta vs tors. theta energy: -51.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -555.499161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.499161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.499161 (E_RNA) where: Base-Base interactions energy: -338.983 where: short stacking energy: -155.791 Base-Backbone interact. energy: -0.828 local terms energy: -215.688508 where: bonds (distance) C4'-P energy: -43.861 bonds (distance) P-C4' energy: -48.556 flat angles C4'-P-C4' energy: -48.309 flat angles P-C4'-P energy: -37.043 tors. eta vs tors. theta energy: -37.920 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: 7, replica: 1 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -604.101482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.101482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.101482 (E_RNA) where: Base-Base interactions energy: -392.937 where: short stacking energy: -185.036 Base-Backbone interact. energy: -0.459 local terms energy: -210.705605 where: bonds (distance) C4'-P energy: -46.524 bonds (distance) P-C4' energy: -44.225 flat angles C4'-P-C4' energy: -53.300 flat angles P-C4'-P energy: -29.302 tors. eta vs tors. theta energy: -37.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -400.333701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.333701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.333701 (E_RNA) where: Base-Base interactions energy: -201.026 where: short stacking energy: -105.386 Base-Backbone interact. energy: -2.800 local terms energy: -196.507605 where: bonds (distance) C4'-P energy: -39.837 bonds (distance) P-C4' energy: -50.340 flat angles C4'-P-C4' energy: -54.541 flat angles P-C4'-P energy: -36.175 tors. eta vs tors. theta energy: -15.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -377.936361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.936361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.936361 (E_RNA) where: Base-Base interactions energy: -216.895 where: short stacking energy: -120.763 Base-Backbone interact. energy: 0.499 local terms energy: -161.540331 where: bonds (distance) C4'-P energy: -45.742 bonds (distance) P-C4' energy: -37.855 flat angles C4'-P-C4' energy: -37.335 flat angles P-C4'-P energy: -25.299 tors. eta vs tors. theta energy: -15.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -222.516432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.516432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.516432 (E_RNA) where: Base-Base interactions energy: -96.132 where: short stacking energy: -66.765 Base-Backbone interact. energy: 2.716 local terms energy: -129.100476 where: bonds (distance) C4'-P energy: -44.850 bonds (distance) P-C4' energy: -33.471 flat angles C4'-P-C4' energy: -23.153 flat angles P-C4'-P energy: -22.931 tors. eta vs tors. theta energy: -4.696 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: 1, replica: 3 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -897.851555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.851555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.851555 (E_RNA) where: Base-Base interactions energy: -599.703 where: short stacking energy: -261.584 Base-Backbone interact. energy: 2.165 local terms energy: -300.313731 where: bonds (distance) C4'-P energy: -58.812 bonds (distance) P-C4' energy: -59.558 flat angles C4'-P-C4' energy: -59.734 flat angles P-C4'-P energy: -37.810 tors. eta vs tors. theta energy: -84.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -871.314256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.314256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.314256 (E_RNA) where: Base-Base interactions energy: -615.897 where: short stacking energy: -244.879 Base-Backbone interact. energy: -1.041 local terms energy: -254.376470 where: bonds (distance) C4'-P energy: -45.744 bonds (distance) P-C4' energy: -51.863 flat angles C4'-P-C4' energy: -51.900 flat angles P-C4'-P energy: -36.150 tors. eta vs tors. theta energy: -68.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -796.153896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.153896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.153896 (E_RNA) where: Base-Base interactions energy: -533.470 where: short stacking energy: -226.273 Base-Backbone interact. energy: -0.931 local terms energy: -261.753035 where: bonds (distance) C4'-P energy: -48.812 bonds (distance) P-C4' energy: -56.217 flat angles C4'-P-C4' energy: -54.435 flat angles P-C4'-P energy: -31.984 tors. eta vs tors. theta energy: -70.305 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: 4, replica: 9 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -785.610043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.610043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.610043 (E_RNA) where: Base-Base interactions energy: -522.175 where: short stacking energy: -239.314 Base-Backbone interact. energy: 1.236 local terms energy: -264.670801 where: bonds (distance) C4'-P energy: -38.304 bonds (distance) P-C4' energy: -57.662 flat angles C4'-P-C4' energy: -58.648 flat angles P-C4'-P energy: -34.428 tors. eta vs tors. theta energy: -75.629 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: 5 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -689.983247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.983247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.983247 (E_RNA) where: Base-Base interactions energy: -450.082 where: short stacking energy: -218.371 Base-Backbone interact. energy: -1.848 local terms energy: -238.053325 where: bonds (distance) C4'-P energy: -48.256 bonds (distance) P-C4' energy: -46.612 flat angles C4'-P-C4' energy: -53.820 flat angles P-C4'-P energy: -31.662 tors. eta vs tors. theta energy: -57.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -540.548131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.548131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.548131 (E_RNA) where: Base-Base interactions energy: -334.957 where: short stacking energy: -154.265 Base-Backbone interact. energy: -0.865 local terms energy: -204.726478 where: bonds (distance) C4'-P energy: -37.070 bonds (distance) P-C4' energy: -53.448 flat angles C4'-P-C4' energy: -46.287 flat angles P-C4'-P energy: -29.092 tors. eta vs tors. theta energy: -38.829 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: 1 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -613.071894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.071894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.071894 (E_RNA) where: Base-Base interactions energy: -395.370 where: short stacking energy: -178.545 Base-Backbone interact. energy: -0.574 local terms energy: -217.128148 where: bonds (distance) C4'-P energy: -46.291 bonds (distance) P-C4' energy: -48.126 flat angles C4'-P-C4' energy: -53.442 flat angles P-C4'-P energy: -26.841 tors. eta vs tors. theta energy: -42.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -361.909427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.909427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.909427 (E_RNA) where: Base-Base interactions energy: -204.005 where: short stacking energy: -112.917 Base-Backbone interact. energy: 1.434 local terms energy: -159.338518 where: bonds (distance) C4'-P energy: -51.339 bonds (distance) P-C4' energy: -50.144 flat angles C4'-P-C4' energy: -40.545 flat angles P-C4'-P energy: -11.326 tors. eta vs tors. theta energy: -5.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -332.626237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.626237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.626237 (E_RNA) where: Base-Base interactions energy: -197.835 where: short stacking energy: -95.383 Base-Backbone interact. energy: -0.072 local terms energy: -134.719660 where: bonds (distance) C4'-P energy: -34.059 bonds (distance) P-C4' energy: -40.917 flat angles C4'-P-C4' energy: -42.024 flat angles P-C4'-P energy: -10.392 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: 10, replica: 2 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -210.175871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.175871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.175871 (E_RNA) where: Base-Base interactions energy: -62.404 where: short stacking energy: -48.911 Base-Backbone interact. energy: -0.293 local terms energy: -147.478998 where: bonds (distance) C4'-P energy: -46.937 bonds (distance) P-C4' energy: -50.498 flat angles C4'-P-C4' energy: -45.350 flat angles P-C4'-P energy: -20.628 tors. eta vs tors. theta energy: 15.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -906.468547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.468547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.468547 (E_RNA) where: Base-Base interactions energy: -625.888 where: short stacking energy: -271.055 Base-Backbone interact. energy: -0.787 local terms energy: -279.794268 where: bonds (distance) C4'-P energy: -51.055 bonds (distance) P-C4' energy: -47.736 flat angles C4'-P-C4' energy: -57.481 flat angles P-C4'-P energy: -41.885 tors. eta vs tors. theta energy: -81.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -848.330496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.330496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.330496 (E_RNA) where: Base-Base interactions energy: -592.950 where: short stacking energy: -239.165 Base-Backbone interact. energy: -0.469 local terms energy: -254.911008 where: bonds (distance) C4'-P energy: -53.258 bonds (distance) P-C4' energy: -57.439 flat angles C4'-P-C4' energy: -55.162 flat angles P-C4'-P energy: -21.687 tors. eta vs tors. theta energy: -67.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -794.572722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.572722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.572722 (E_RNA) where: Base-Base interactions energy: -545.662 where: short stacking energy: -229.482 Base-Backbone interact. energy: -1.013 local terms energy: -247.897894 where: bonds (distance) C4'-P energy: -48.816 bonds (distance) P-C4' energy: -48.589 flat angles C4'-P-C4' energy: -57.961 flat angles P-C4'-P energy: -30.064 tors. eta vs tors. theta energy: -62.469 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: 4, replica: 9 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -775.541843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.541843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.541843 (E_RNA) where: Base-Base interactions energy: -516.752 where: short stacking energy: -224.371 Base-Backbone interact. energy: 1.902 local terms energy: -260.692532 where: bonds (distance) C4'-P energy: -46.004 bonds (distance) P-C4' energy: -49.657 flat angles C4'-P-C4' energy: -57.180 flat angles P-C4'-P energy: -39.625 tors. eta vs tors. theta energy: -68.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -731.366722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.366722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.366722 (E_RNA) where: Base-Base interactions energy: -491.240 where: short stacking energy: -214.277 Base-Backbone interact. energy: -0.118 local terms energy: -240.008405 where: bonds (distance) C4'-P energy: -48.023 bonds (distance) P-C4' energy: -55.351 flat angles C4'-P-C4' energy: -42.338 flat angles P-C4'-P energy: -33.327 tors. eta vs tors. theta energy: -60.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -652.761559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.761559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.761559 (E_RNA) where: Base-Base interactions energy: -441.979 where: short stacking energy: -182.353 Base-Backbone interact. energy: -0.760 local terms energy: -210.022881 where: bonds (distance) C4'-P energy: -42.334 bonds (distance) P-C4' energy: -44.260 flat angles C4'-P-C4' energy: -47.505 flat angles P-C4'-P energy: -22.148 tors. eta vs tors. theta energy: -53.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -537.352582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.352582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.352582 (E_RNA) where: Base-Base interactions energy: -343.849 where: short stacking energy: -148.031 Base-Backbone interact. energy: 0.823 local terms energy: -194.326545 where: bonds (distance) C4'-P energy: -45.648 bonds (distance) P-C4' energy: -43.298 flat angles C4'-P-C4' energy: -42.187 flat angles P-C4'-P energy: -29.192 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: 8, replica: 10 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -422.659609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.659609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.659609 (E_RNA) where: Base-Base interactions energy: -252.472 where: short stacking energy: -110.414 Base-Backbone interact. energy: -1.655 local terms energy: -168.532574 where: bonds (distance) C4'-P energy: -36.988 bonds (distance) P-C4' energy: -48.529 flat angles C4'-P-C4' energy: -48.855 flat angles P-C4'-P energy: -23.904 tors. eta vs tors. theta energy: -10.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -287.891723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.891723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.891723 (E_RNA) where: Base-Base interactions energy: -130.093 where: short stacking energy: -76.109 Base-Backbone interact. energy: 2.834 local terms energy: -160.633197 where: bonds (distance) C4'-P energy: -44.289 bonds (distance) P-C4' energy: -38.468 flat angles C4'-P-C4' energy: -54.989 flat angles P-C4'-P energy: -25.465 tors. eta vs tors. theta energy: 2.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -228.260171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.260171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.260171 (E_RNA) where: Base-Base interactions energy: -100.390 where: short stacking energy: -63.780 Base-Backbone interact. energy: -2.093 local terms energy: -125.776767 where: bonds (distance) C4'-P energy: -37.667 bonds (distance) P-C4' energy: -51.134 flat angles C4'-P-C4' energy: -32.357 flat angles P-C4'-P energy: -19.752 tors. eta vs tors. theta energy: 15.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -887.359815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.359815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.359815 (E_RNA) where: Base-Base interactions energy: -601.864 where: short stacking energy: -257.340 Base-Backbone interact. energy: -2.180 local terms energy: -283.316443 where: bonds (distance) C4'-P energy: -60.435 bonds (distance) P-C4' energy: -52.593 flat angles C4'-P-C4' energy: -50.987 flat angles P-C4'-P energy: -38.162 tors. eta vs tors. theta energy: -81.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -850.908114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.908114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.908114 (E_RNA) where: Base-Base interactions energy: -597.754 where: short stacking energy: -246.591 Base-Backbone interact. energy: -2.159 local terms energy: -250.995447 where: bonds (distance) C4'-P energy: -45.881 bonds (distance) P-C4' energy: -51.717 flat angles C4'-P-C4' energy: -56.022 flat angles P-C4'-P energy: -33.084 tors. eta vs tors. theta energy: -64.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -810.519558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.519558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.519558 (E_RNA) where: Base-Base interactions energy: -548.851 where: short stacking energy: -224.495 Base-Backbone interact. energy: -1.430 local terms energy: -260.239125 where: bonds (distance) C4'-P energy: -54.333 bonds (distance) P-C4' energy: -48.849 flat angles C4'-P-C4' energy: -51.643 flat angles P-C4'-P energy: -39.705 tors. eta vs tors. theta energy: -65.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -760.302135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.302135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.302135 (E_RNA) where: Base-Base interactions energy: -519.299 where: short stacking energy: -224.746 Base-Backbone interact. energy: -0.886 local terms energy: -240.117226 where: bonds (distance) C4'-P energy: -43.800 bonds (distance) P-C4' energy: -44.962 flat angles C4'-P-C4' energy: -49.610 flat angles P-C4'-P energy: -37.897 tors. eta vs tors. theta energy: -63.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -719.131115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.131115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.131115 (E_RNA) where: Base-Base interactions energy: -473.066 where: short stacking energy: -218.572 Base-Backbone interact. energy: 0.819 local terms energy: -246.884209 where: bonds (distance) C4'-P energy: -45.163 bonds (distance) P-C4' energy: -43.981 flat angles C4'-P-C4' energy: -52.496 flat angles P-C4'-P energy: -37.976 tors. eta vs tors. theta energy: -67.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -659.352947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.352947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.352947 (E_RNA) where: Base-Base interactions energy: -453.605 where: short stacking energy: -199.619 Base-Backbone interact. energy: -1.320 local terms energy: -204.427897 where: bonds (distance) C4'-P energy: -41.024 bonds (distance) P-C4' energy: -45.968 flat angles C4'-P-C4' energy: -42.403 flat angles P-C4'-P energy: -26.112 tors. eta vs tors. theta energy: -48.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -529.434804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.434804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.434804 (E_RNA) where: Base-Base interactions energy: -323.443 where: short stacking energy: -151.189 Base-Backbone interact. energy: -1.111 local terms energy: -204.881559 where: bonds (distance) C4'-P energy: -40.372 bonds (distance) P-C4' energy: -45.777 flat angles C4'-P-C4' energy: -44.374 flat angles P-C4'-P energy: -37.145 tors. eta vs tors. theta energy: -37.213 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: 162 Temperature: 1.250000 Total energy: -430.685112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.685112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.685112 (E_RNA) where: Base-Base interactions energy: -260.324 where: short stacking energy: -117.815 Base-Backbone interact. energy: 0.605 local terms energy: -170.965967 where: bonds (distance) C4'-P energy: -42.685 bonds (distance) P-C4' energy: -54.725 flat angles C4'-P-C4' energy: -39.580 flat angles P-C4'-P energy: -22.908 tors. eta vs tors. theta energy: -11.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -249.287811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.287811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.287811 (E_RNA) where: Base-Base interactions energy: -83.425 where: short stacking energy: -64.783 Base-Backbone interact. energy: 0.473 local terms energy: -166.336205 where: bonds (distance) C4'-P energy: -46.997 bonds (distance) P-C4' energy: -46.742 flat angles C4'-P-C4' energy: -37.482 flat angles P-C4'-P energy: -36.124 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: 10, replica: 4 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -278.779394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.779394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.779394 (E_RNA) where: Base-Base interactions energy: -124.359 where: short stacking energy: -83.096 Base-Backbone interact. energy: -0.569 local terms energy: -153.851061 where: bonds (distance) C4'-P energy: -48.845 bonds (distance) P-C4' energy: -44.830 flat angles C4'-P-C4' energy: -49.553 flat angles P-C4'-P energy: -10.013 tors. eta vs tors. theta energy: -0.609 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: 3 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -899.624524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.624524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.624524 (E_RNA) where: Base-Base interactions energy: -621.144 where: short stacking energy: -273.533 Base-Backbone interact. energy: -1.074 local terms energy: -277.406824 where: bonds (distance) C4'-P energy: -47.337 bonds (distance) P-C4' energy: -52.343 flat angles C4'-P-C4' energy: -58.874 flat angles P-C4'-P energy: -38.958 tors. eta vs tors. theta energy: -79.894 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: 8 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -854.569101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.569101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.569101 (E_RNA) where: Base-Base interactions energy: -600.169 where: short stacking energy: -239.826 Base-Backbone interact. energy: 1.029 local terms energy: -255.429251 where: bonds (distance) C4'-P energy: -43.219 bonds (distance) P-C4' energy: -50.442 flat angles C4'-P-C4' energy: -54.143 flat angles P-C4'-P energy: -41.932 tors. eta vs tors. theta energy: -65.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -809.633554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.633554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.633554 (E_RNA) where: Base-Base interactions energy: -548.750 where: short stacking energy: -237.334 Base-Backbone interact. energy: -0.970 local terms energy: -259.913264 where: bonds (distance) C4'-P energy: -50.749 bonds (distance) P-C4' energy: -48.675 flat angles C4'-P-C4' energy: -59.808 flat angles P-C4'-P energy: -29.973 tors. eta vs tors. theta energy: -70.708 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: 4, replica: 9 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -790.194737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.194737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.194737 (E_RNA) where: Base-Base interactions energy: -540.521 where: short stacking energy: -220.128 Base-Backbone interact. energy: -1.296 local terms energy: -248.377655 where: bonds (distance) C4'-P energy: -48.601 bonds (distance) P-C4' energy: -43.912 flat angles C4'-P-C4' energy: -52.289 flat angles P-C4'-P energy: -33.050 tors. eta vs tors. theta energy: -70.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -724.787832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.787832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.787832 (E_RNA) where: Base-Base interactions energy: -486.210 where: short stacking energy: -227.511 Base-Backbone interact. energy: 0.818 local terms energy: -239.395119 where: bonds (distance) C4'-P energy: -47.811 bonds (distance) P-C4' energy: -46.722 flat angles C4'-P-C4' energy: -41.648 flat angles P-C4'-P energy: -34.364 tors. eta vs tors. theta energy: -68.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -676.356742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.356742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.356742 (E_RNA) where: Base-Base interactions energy: -441.031 where: short stacking energy: -198.261 Base-Backbone interact. energy: -1.151 local terms energy: -234.174074 where: bonds (distance) C4'-P energy: -43.511 bonds (distance) P-C4' energy: -49.096 flat angles C4'-P-C4' energy: -50.733 flat angles P-C4'-P energy: -32.754 tors. eta vs tors. theta energy: -58.080 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: 7 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -553.203390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.203390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.203390 (E_RNA) where: Base-Base interactions energy: -341.157 where: short stacking energy: -163.353 Base-Backbone interact. energy: -1.327 local terms energy: -210.718955 where: bonds (distance) C4'-P energy: -43.699 bonds (distance) P-C4' energy: -40.458 flat angles C4'-P-C4' energy: -54.577 flat angles P-C4'-P energy: -35.685 tors. eta vs tors. theta energy: -36.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -426.691302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.691302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.691302 (E_RNA) where: Base-Base interactions energy: -251.988 where: short stacking energy: -117.655 Base-Backbone interact. energy: 0.650 local terms energy: -175.353252 where: bonds (distance) C4'-P energy: -40.738 bonds (distance) P-C4' energy: -45.582 flat angles C4'-P-C4' energy: -41.529 flat angles P-C4'-P energy: -25.422 tors. eta vs tors. theta energy: -22.082 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: 9, replica: 2 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -243.308246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.308246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.308246 (E_RNA) where: Base-Base interactions energy: -101.191 where: short stacking energy: -87.833 Base-Backbone interact. energy: 0.400 local terms energy: -142.517063 where: bonds (distance) C4'-P energy: -36.347 bonds (distance) P-C4' energy: -45.997 flat angles C4'-P-C4' energy: -39.803 flat angles P-C4'-P energy: -19.194 tors. eta vs tors. theta energy: -1.175 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: 4 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -288.198330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.198330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.198330 (E_RNA) where: Base-Base interactions energy: -123.587 where: short stacking energy: -69.459 Base-Backbone interact. energy: 0.495 local terms energy: -165.106344 where: bonds (distance) C4'-P energy: -28.941 bonds (distance) P-C4' energy: -44.588 flat angles C4'-P-C4' energy: -44.525 flat angles P-C4'-P energy: -35.394 tors. eta vs tors. theta energy: -11.660 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: 1, replica: 3 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -892.878555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.878555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.878555 (E_RNA) where: Base-Base interactions energy: -613.773 where: short stacking energy: -279.450 Base-Backbone interact. energy: 0.572 local terms energy: -279.677298 where: bonds (distance) C4'-P energy: -52.968 bonds (distance) P-C4' energy: -45.236 flat angles C4'-P-C4' energy: -57.646 flat angles P-C4'-P energy: -46.461 tors. eta vs tors. theta energy: -77.367 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: 8 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -847.093653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.093653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.093653 (E_RNA) where: Base-Base interactions energy: -606.786 where: short stacking energy: -257.955 Base-Backbone interact. energy: -0.012 local terms energy: -240.295276 where: bonds (distance) C4'-P energy: -45.317 bonds (distance) P-C4' energy: -51.527 flat angles C4'-P-C4' energy: -45.787 flat angles P-C4'-P energy: -28.066 tors. eta vs tors. theta energy: -69.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -798.903337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.903337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.903337 (E_RNA) where: Base-Base interactions energy: -539.923 where: short stacking energy: -228.583 Base-Backbone interact. energy: -0.892 local terms energy: -258.088428 where: bonds (distance) C4'-P energy: -47.729 bonds (distance) P-C4' energy: -45.652 flat angles C4'-P-C4' energy: -58.426 flat angles P-C4'-P energy: -39.652 tors. eta vs tors. theta energy: -66.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -778.575576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.575576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.575576 (E_RNA) where: Base-Base interactions energy: -526.240 where: short stacking energy: -240.075 Base-Backbone interact. energy: -0.692 local terms energy: -251.644140 where: bonds (distance) C4'-P energy: -55.228 bonds (distance) P-C4' energy: -46.986 flat angles C4'-P-C4' energy: -45.927 flat angles P-C4'-P energy: -37.113 tors. eta vs tors. theta energy: -66.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -675.438484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.438484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.438484 (E_RNA) where: Base-Base interactions energy: -435.775 where: short stacking energy: -194.255 Base-Backbone interact. energy: 0.778 local terms energy: -240.441672 where: bonds (distance) C4'-P energy: -44.537 bonds (distance) P-C4' energy: -55.448 flat angles C4'-P-C4' energy: -45.752 flat angles P-C4'-P energy: -35.896 tors. eta vs tors. theta energy: -58.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -659.002643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.002643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.002643 (E_RNA) where: Base-Base interactions energy: -402.987 where: short stacking energy: -205.150 Base-Backbone interact. energy: 0.040 local terms energy: -256.055331 where: bonds (distance) C4'-P energy: -52.939 bonds (distance) P-C4' energy: -52.797 flat angles C4'-P-C4' energy: -54.319 flat angles P-C4'-P energy: -36.318 tors. eta vs tors. theta energy: -59.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -540.617824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.617824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.617824 (E_RNA) where: Base-Base interactions energy: -347.013 where: short stacking energy: -153.211 Base-Backbone interact. energy: 0.049 local terms energy: -193.653840 where: bonds (distance) C4'-P energy: -36.673 bonds (distance) P-C4' energy: -44.144 flat angles C4'-P-C4' energy: -47.361 flat angles P-C4'-P energy: -24.001 tors. eta vs tors. theta energy: -41.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -429.702750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.702750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.702750 (E_RNA) where: Base-Base interactions energy: -251.773 where: short stacking energy: -125.568 Base-Backbone interact. energy: 0.387 local terms energy: -178.317116 where: bonds (distance) C4'-P energy: -49.275 bonds (distance) P-C4' energy: -35.818 flat angles C4'-P-C4' energy: -39.634 flat angles P-C4'-P energy: -34.712 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: 4 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -244.452985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.452985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.452985 (E_RNA) where: Base-Base interactions energy: -111.860 where: short stacking energy: -75.185 Base-Backbone interact. energy: 1.698 local terms energy: -134.291173 where: bonds (distance) C4'-P energy: -38.479 bonds (distance) P-C4' energy: -41.655 flat angles C4'-P-C4' energy: -33.402 flat angles P-C4'-P energy: -20.795 tors. eta vs tors. theta energy: 0.039 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: 10, replica: 2 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -232.981574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.981574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.981574 (E_RNA) where: Base-Base interactions energy: -84.217 where: short stacking energy: -67.212 Base-Backbone interact. energy: -0.645 local terms energy: -148.119308 where: bonds (distance) C4'-P energy: -42.656 bonds (distance) P-C4' energy: -42.139 flat angles C4'-P-C4' energy: -34.020 flat angles P-C4'-P energy: -27.174 tors. eta vs tors. theta energy: -2.130 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: 1, replica: 3 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -896.386555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.386555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.386555 (E_RNA) where: Base-Base interactions energy: -622.688 where: short stacking energy: -266.356 Base-Backbone interact. energy: -0.152 local terms energy: -273.545984 where: bonds (distance) C4'-P energy: -45.797 bonds (distance) P-C4' energy: -50.025 flat angles C4'-P-C4' energy: -57.417 flat angles P-C4'-P energy: -41.179 tors. eta vs tors. theta energy: -79.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -866.985225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.985225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.985225 (E_RNA) where: Base-Base interactions energy: -586.341 where: short stacking energy: -249.753 Base-Backbone interact. energy: -2.121 local terms energy: -278.522690 where: bonds (distance) C4'-P energy: -55.659 bonds (distance) P-C4' energy: -51.021 flat angles C4'-P-C4' energy: -61.584 flat angles P-C4'-P energy: -39.415 tors. eta vs tors. theta energy: -70.844 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: 165 Temperature: 1.000000 Total energy: -793.838094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.838094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.838094 (E_RNA) where: Base-Base interactions energy: -543.005 where: short stacking energy: -219.431 Base-Backbone interact. energy: -1.195 local terms energy: -249.638565 where: bonds (distance) C4'-P energy: -46.883 bonds (distance) P-C4' energy: -53.079 flat angles C4'-P-C4' energy: -50.279 flat angles P-C4'-P energy: -34.882 tors. eta vs tors. theta energy: -64.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -794.875989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.875989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.875989 (E_RNA) where: Base-Base interactions energy: -532.366 where: short stacking energy: -236.326 Base-Backbone interact. energy: -1.152 local terms energy: -261.357499 where: bonds (distance) C4'-P energy: -53.922 bonds (distance) P-C4' energy: -52.714 flat angles C4'-P-C4' energy: -56.731 flat angles P-C4'-P energy: -33.580 tors. eta vs tors. theta energy: -64.411 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: 5, replica: 1 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -660.265398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.265398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.265398 (E_RNA) where: Base-Base interactions energy: -427.075 where: short stacking energy: -198.624 Base-Backbone interact. energy: -1.701 local terms energy: -231.489128 where: bonds (distance) C4'-P energy: -48.740 bonds (distance) P-C4' energy: -50.715 flat angles C4'-P-C4' energy: -50.480 flat angles P-C4'-P energy: -33.372 tors. eta vs tors. theta energy: -48.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -624.395456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.395456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.395456 (E_RNA) where: Base-Base interactions energy: -391.517 where: short stacking energy: -178.287 Base-Backbone interact. energy: -1.722 local terms energy: -231.156648 where: bonds (distance) C4'-P energy: -53.927 bonds (distance) P-C4' energy: -50.576 flat angles C4'-P-C4' energy: -49.993 flat angles P-C4'-P energy: -30.836 tors. eta vs tors. theta energy: -45.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -536.477353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.477353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.477353 (E_RNA) where: Base-Base interactions energy: -322.255 where: short stacking energy: -139.294 Base-Backbone interact. energy: -0.952 local terms energy: -213.269891 where: bonds (distance) C4'-P energy: -50.507 bonds (distance) P-C4' energy: -56.626 flat angles C4'-P-C4' energy: -42.525 flat angles P-C4'-P energy: -34.789 tors. eta vs tors. theta energy: -28.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -422.428831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.428831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.428831 (E_RNA) where: Base-Base interactions energy: -234.934 where: short stacking energy: -113.236 Base-Backbone interact. energy: 0.282 local terms energy: -187.776978 where: bonds (distance) C4'-P energy: -47.065 bonds (distance) P-C4' energy: -53.598 flat angles C4'-P-C4' energy: -42.863 flat angles P-C4'-P energy: -23.594 tors. eta vs tors. theta energy: -20.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -279.796052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.796052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.796052 (E_RNA) where: Base-Base interactions energy: -119.009 where: short stacking energy: -69.002 Base-Backbone interact. energy: -0.857 local terms energy: -159.930351 where: bonds (distance) C4'-P energy: -46.421 bonds (distance) P-C4' energy: -44.560 flat angles C4'-P-C4' energy: -41.104 flat angles P-C4'-P energy: -29.645 tors. eta vs tors. theta energy: 1.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -225.356848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.356848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.356848 (E_RNA) where: Base-Base interactions energy: -80.360 where: short stacking energy: -63.422 Base-Backbone interact. energy: -0.600 local terms energy: -144.397159 where: bonds (distance) C4'-P energy: -44.931 bonds (distance) P-C4' energy: -54.585 flat angles C4'-P-C4' energy: -25.527 flat angles P-C4'-P energy: -25.483 tors. eta vs tors. theta energy: 6.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -872.432443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.432443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.432443 (E_RNA) where: Base-Base interactions energy: -598.218 where: short stacking energy: -245.759 Base-Backbone interact. energy: -0.928 local terms energy: -273.286447 where: bonds (distance) C4'-P energy: -54.312 bonds (distance) P-C4' energy: -53.113 flat angles C4'-P-C4' energy: -51.180 flat angles P-C4'-P energy: -39.806 tors. eta vs tors. theta energy: -74.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -879.944743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.944743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.944743 (E_RNA) where: Base-Base interactions energy: -610.183 where: short stacking energy: -258.622 Base-Backbone interact. energy: 1.061 local terms energy: -270.822792 where: bonds (distance) C4'-P energy: -56.324 bonds (distance) P-C4' energy: -50.650 flat angles C4'-P-C4' energy: -55.867 flat angles P-C4'-P energy: -34.652 tors. eta vs tors. theta energy: -73.330 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: 9 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -785.473274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.473274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.473274 (E_RNA) where: Base-Base interactions energy: -534.727 where: short stacking energy: -237.827 Base-Backbone interact. energy: -0.119 local terms energy: -250.627562 where: bonds (distance) C4'-P energy: -35.268 bonds (distance) P-C4' energy: -53.157 flat angles C4'-P-C4' energy: -57.676 flat angles P-C4'-P energy: -33.964 tors. eta vs tors. theta energy: -70.564 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: 4, replica: 6 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -743.993683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.993683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.993683 (E_RNA) where: Base-Base interactions energy: -506.917 where: short stacking energy: -204.300 Base-Backbone interact. energy: 0.609 local terms energy: -237.685607 where: bonds (distance) C4'-P energy: -51.158 bonds (distance) P-C4' energy: -44.228 flat angles C4'-P-C4' energy: -50.984 flat angles P-C4'-P energy: -35.212 tors. eta vs tors. theta energy: -56.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -675.387367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.387367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.387367 (E_RNA) where: Base-Base interactions energy: -422.196 where: short stacking energy: -198.419 Base-Backbone interact. energy: -1.773 local terms energy: -251.418623 where: bonds (distance) C4'-P energy: -48.523 bonds (distance) P-C4' energy: -52.949 flat angles C4'-P-C4' energy: -54.665 flat angles P-C4'-P energy: -38.849 tors. eta vs tors. theta energy: -56.433 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: 5 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -653.529452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.529452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.529452 (E_RNA) where: Base-Base interactions energy: -438.936 where: short stacking energy: -202.042 Base-Backbone interact. energy: -0.452 local terms energy: -214.141724 where: bonds (distance) C4'-P energy: -47.698 bonds (distance) P-C4' energy: -48.245 flat angles C4'-P-C4' energy: -51.043 flat angles P-C4'-P energy: -23.261 tors. eta vs tors. theta energy: -43.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -559.807968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.807968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.807968 (E_RNA) where: Base-Base interactions energy: -357.837 where: short stacking energy: -165.769 Base-Backbone interact. energy: -0.903 local terms energy: -201.067508 where: bonds (distance) C4'-P energy: -43.142 bonds (distance) P-C4' energy: -53.105 flat angles C4'-P-C4' energy: -48.230 flat angles P-C4'-P energy: -23.102 tors. eta vs tors. theta energy: -33.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -443.441733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.441733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.441733 (E_RNA) where: Base-Base interactions energy: -254.892 where: short stacking energy: -120.156 Base-Backbone interact. energy: -2.069 local terms energy: -186.480376 where: bonds (distance) C4'-P energy: -42.302 bonds (distance) P-C4' energy: -49.609 flat angles C4'-P-C4' energy: -46.645 flat angles P-C4'-P energy: -22.790 tors. eta vs tors. theta energy: -25.134 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: 4 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -307.477959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.477959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.477959 (E_RNA) where: Base-Base interactions energy: -141.744 where: short stacking energy: -92.667 Base-Backbone interact. energy: -0.354 local terms energy: -165.380393 where: bonds (distance) C4'-P energy: -47.281 bonds (distance) P-C4' energy: -47.576 flat angles C4'-P-C4' energy: -49.315 flat angles P-C4'-P energy: -16.514 tors. eta vs tors. theta energy: -4.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -223.970014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.970014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.970014 (E_RNA) where: Base-Base interactions energy: -86.491 where: short stacking energy: -67.140 Base-Backbone interact. energy: -0.340 local terms energy: -137.139710 where: bonds (distance) C4'-P energy: -36.247 bonds (distance) P-C4' energy: -42.638 flat angles C4'-P-C4' energy: -32.000 flat angles P-C4'-P energy: -27.673 tors. eta vs tors. theta energy: 1.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -891.878049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.878049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.878049 (E_RNA) where: Base-Base interactions energy: -615.745 where: short stacking energy: -257.603 Base-Backbone interact. energy: -0.453 local terms energy: -275.679479 where: bonds (distance) C4'-P energy: -53.209 bonds (distance) P-C4' energy: -44.537 flat angles C4'-P-C4' energy: -63.798 flat angles P-C4'-P energy: -42.331 tors. eta vs tors. theta energy: -71.803 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: 2, replica: 3 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -865.037135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.037135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.037135 (E_RNA) where: Base-Base interactions energy: -605.563 where: short stacking energy: -250.609 Base-Backbone interact. energy: -0.622 local terms energy: -258.852420 where: bonds (distance) C4'-P energy: -55.397 bonds (distance) P-C4' energy: -42.789 flat angles C4'-P-C4' energy: -54.222 flat angles P-C4'-P energy: -33.318 tors. eta vs tors. theta energy: -73.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -799.498859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.498859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.498859 (E_RNA) where: Base-Base interactions energy: -532.170 where: short stacking energy: -244.984 Base-Backbone interact. energy: -1.873 local terms energy: -265.455858 where: bonds (distance) C4'-P energy: -52.906 bonds (distance) P-C4' energy: -48.671 flat angles C4'-P-C4' energy: -53.079 flat angles P-C4'-P energy: -34.270 tors. eta vs tors. theta energy: -76.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -757.678417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.678417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.678417 (E_RNA) where: Base-Base interactions energy: -509.040 where: short stacking energy: -210.207 Base-Backbone interact. energy: -2.028 local terms energy: -246.609801 where: bonds (distance) C4'-P energy: -48.059 bonds (distance) P-C4' energy: -52.783 flat angles C4'-P-C4' energy: -52.772 flat angles P-C4'-P energy: -32.258 tors. eta vs tors. theta energy: -60.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -707.877777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.877777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.877777 (E_RNA) where: Base-Base interactions energy: -463.332 where: short stacking energy: -221.734 Base-Backbone interact. energy: -1.398 local terms energy: -243.147950 where: bonds (distance) C4'-P energy: -42.180 bonds (distance) P-C4' energy: -50.733 flat angles C4'-P-C4' energy: -48.831 flat angles P-C4'-P energy: -38.804 tors. eta vs tors. theta energy: -62.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -646.802968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.802968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.802968 (E_RNA) where: Base-Base interactions energy: -409.969 where: short stacking energy: -185.368 Base-Backbone interact. energy: -0.438 local terms energy: -236.396543 where: bonds (distance) C4'-P energy: -42.728 bonds (distance) P-C4' energy: -46.358 flat angles C4'-P-C4' energy: -58.115 flat angles P-C4'-P energy: -35.503 tors. eta vs tors. theta energy: -53.693 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: 7, replica: 7 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -570.229286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.229286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.229286 (E_RNA) where: Base-Base interactions energy: -361.468 where: short stacking energy: -175.951 Base-Backbone interact. energy: -2.398 local terms energy: -206.363668 where: bonds (distance) C4'-P energy: -45.051 bonds (distance) P-C4' energy: -43.523 flat angles C4'-P-C4' energy: -41.304 flat angles P-C4'-P energy: -32.060 tors. eta vs tors. theta energy: -44.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -432.976937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.976937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.976937 (E_RNA) where: Base-Base interactions energy: -263.651 where: short stacking energy: -113.614 Base-Backbone interact. energy: -0.166 local terms energy: -169.160120 where: bonds (distance) C4'-P energy: -44.705 bonds (distance) P-C4' energy: -40.709 flat angles C4'-P-C4' energy: -48.168 flat angles P-C4'-P energy: -19.201 tors. eta vs tors. theta energy: -16.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -274.354205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.354205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.354205 (E_RNA) where: Base-Base interactions energy: -142.879 where: short stacking energy: -76.302 Base-Backbone interact. energy: 0.685 local terms energy: -132.160948 where: bonds (distance) C4'-P energy: -27.315 bonds (distance) P-C4' energy: -40.912 flat angles C4'-P-C4' energy: -41.523 flat angles P-C4'-P energy: -25.166 tors. eta vs tors. theta energy: 2.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -220.362525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.362525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.362525 (E_RNA) where: Base-Base interactions energy: -71.241 where: short stacking energy: -42.178 Base-Backbone interact. energy: 1.560 local terms energy: -150.681137 where: bonds (distance) C4'-P energy: -44.174 bonds (distance) P-C4' energy: -49.252 flat angles C4'-P-C4' energy: -40.880 flat angles P-C4'-P energy: -16.757 tors. eta vs tors. theta energy: 0.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -886.753103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.753103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.753103 (E_RNA) where: Base-Base interactions energy: -600.664 where: short stacking energy: -250.216 Base-Backbone interact. energy: -2.669 local terms energy: -283.420725 where: bonds (distance) C4'-P energy: -51.821 bonds (distance) P-C4' energy: -53.749 flat angles C4'-P-C4' energy: -62.265 flat angles P-C4'-P energy: -47.131 tors. eta vs tors. theta energy: -68.454 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: 168 Temperature: 0.950000 Total energy: -883.859267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.859267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.859267 (E_RNA) where: Base-Base interactions energy: -608.702 where: short stacking energy: -257.814 Base-Backbone interact. energy: -1.517 local terms energy: -273.640146 where: bonds (distance) C4'-P energy: -49.278 bonds (distance) P-C4' energy: -51.129 flat angles C4'-P-C4' energy: -59.234 flat angles P-C4'-P energy: -36.537 tors. eta vs tors. theta energy: -77.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -794.905050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.905050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.905050 (E_RNA) where: Base-Base interactions energy: -552.975 where: short stacking energy: -240.648 Base-Backbone interact. energy: -1.228 local terms energy: -240.702763 where: bonds (distance) C4'-P energy: -48.414 bonds (distance) P-C4' energy: -38.794 flat angles C4'-P-C4' energy: -51.858 flat angles P-C4'-P energy: -34.166 tors. eta vs tors. theta energy: -67.471 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: 9 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -775.258085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.258085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.258085 (E_RNA) where: Base-Base interactions energy: -504.928 where: short stacking energy: -236.256 Base-Backbone interact. energy: -2.550 local terms energy: -267.780241 where: bonds (distance) C4'-P energy: -51.503 bonds (distance) P-C4' energy: -48.682 flat angles C4'-P-C4' energy: -55.896 flat angles P-C4'-P energy: -36.285 tors. eta vs tors. theta energy: -75.414 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: 1 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -678.618069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.618069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.618069 (E_RNA) where: Base-Base interactions energy: -444.380 where: short stacking energy: -209.470 Base-Backbone interact. energy: -0.854 local terms energy: -233.383668 where: bonds (distance) C4'-P energy: -37.925 bonds (distance) P-C4' energy: -48.631 flat angles C4'-P-C4' energy: -50.554 flat angles P-C4'-P energy: -31.255 tors. eta vs tors. theta energy: -65.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -645.571340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.571340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.571340 (E_RNA) where: Base-Base interactions energy: -426.480 where: short stacking energy: -181.675 Base-Backbone interact. energy: -1.129 local terms energy: -217.962655 where: bonds (distance) C4'-P energy: -50.796 bonds (distance) P-C4' energy: -40.659 flat angles C4'-P-C4' energy: -49.733 flat angles P-C4'-P energy: -32.708 tors. eta vs tors. theta energy: -44.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -564.546615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.546615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.546615 (E_RNA) where: Base-Base interactions energy: -371.162 where: short stacking energy: -164.208 Base-Backbone interact. energy: 2.898 local terms energy: -196.282521 where: bonds (distance) C4'-P energy: -38.520 bonds (distance) P-C4' energy: -42.528 flat angles C4'-P-C4' energy: -47.267 flat angles P-C4'-P energy: -26.604 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: 8, replica: 10 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -424.828673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.828673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.828673 (E_RNA) where: Base-Base interactions energy: -260.022 where: short stacking energy: -115.791 Base-Backbone interact. energy: -2.061 local terms energy: -162.745928 where: bonds (distance) C4'-P energy: -28.720 bonds (distance) P-C4' energy: -53.236 flat angles C4'-P-C4' energy: -37.725 flat angles P-C4'-P energy: -32.626 tors. eta vs tors. theta energy: -10.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -291.973481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.973481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.973481 (E_RNA) where: Base-Base interactions energy: -156.959 where: short stacking energy: -83.969 Base-Backbone interact. energy: 2.083 local terms energy: -137.098081 where: bonds (distance) C4'-P energy: -47.392 bonds (distance) P-C4' energy: -47.210 flat angles C4'-P-C4' energy: -23.381 flat angles P-C4'-P energy: -17.778 tors. eta vs tors. theta energy: -1.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -211.181879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.181879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.181879 (E_RNA) where: Base-Base interactions energy: -76.160 where: short stacking energy: -72.013 Base-Backbone interact. energy: 1.585 local terms energy: -136.607330 where: bonds (distance) C4'-P energy: -44.815 bonds (distance) P-C4' energy: -37.736 flat angles C4'-P-C4' energy: -33.358 flat angles P-C4'-P energy: -27.503 tors. eta vs tors. theta energy: 6.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -880.850499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.850499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.850499 (E_RNA) where: Base-Base interactions energy: -612.042 where: short stacking energy: -251.636 Base-Backbone interact. energy: -1.029 local terms energy: -267.779919 where: bonds (distance) C4'-P energy: -50.007 bonds (distance) P-C4' energy: -51.606 flat angles C4'-P-C4' energy: -53.820 flat angles P-C4'-P energy: -47.328 tors. eta vs tors. theta energy: -65.019 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: 3 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -866.240371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.240371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.240371 (E_RNA) where: Base-Base interactions energy: -610.729 where: short stacking energy: -259.257 Base-Backbone interact. energy: -0.348 local terms energy: -255.162645 where: bonds (distance) C4'-P energy: -41.769 bonds (distance) P-C4' energy: -42.260 flat angles C4'-P-C4' energy: -57.920 flat angles P-C4'-P energy: -39.912 tors. eta vs tors. theta energy: -73.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -795.946637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.946637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.946637 (E_RNA) where: Base-Base interactions energy: -525.373 where: short stacking energy: -220.820 Base-Backbone interact. energy: -1.863 local terms energy: -268.711088 where: bonds (distance) C4'-P energy: -49.904 bonds (distance) P-C4' energy: -49.358 flat angles C4'-P-C4' energy: -58.162 flat angles P-C4'-P energy: -47.538 tors. eta vs tors. theta energy: -63.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -743.744275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.744275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.744275 (E_RNA) where: Base-Base interactions energy: -488.116 where: short stacking energy: -233.517 Base-Backbone interact. energy: -0.372 local terms energy: -255.256868 where: bonds (distance) C4'-P energy: -43.748 bonds (distance) P-C4' energy: -54.221 flat angles C4'-P-C4' energy: -51.673 flat angles P-C4'-P energy: -34.379 tors. eta vs tors. theta energy: -71.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -681.131915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.131915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.131915 (E_RNA) where: Base-Base interactions energy: -447.800 where: short stacking energy: -199.193 Base-Backbone interact. energy: -0.181 local terms energy: -233.150629 where: bonds (distance) C4'-P energy: -44.830 bonds (distance) P-C4' energy: -41.564 flat angles C4'-P-C4' energy: -55.615 flat angles P-C4'-P energy: -36.086 tors. eta vs tors. theta energy: -55.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -670.262332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.262332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.262332 (E_RNA) where: Base-Base interactions energy: -436.399 where: short stacking energy: -200.547 Base-Backbone interact. energy: -0.489 local terms energy: -233.374751 where: bonds (distance) C4'-P energy: -41.166 bonds (distance) P-C4' energy: -50.354 flat angles C4'-P-C4' energy: -44.309 flat angles P-C4'-P energy: -41.982 tors. eta vs tors. theta energy: -55.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -527.090023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.090023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.090023 (E_RNA) where: Base-Base interactions energy: -324.706 where: short stacking energy: -146.619 Base-Backbone interact. energy: -0.084 local terms energy: -202.299997 where: bonds (distance) C4'-P energy: -34.228 bonds (distance) P-C4' energy: -45.891 flat angles C4'-P-C4' energy: -51.127 flat angles P-C4'-P energy: -32.773 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: 8, replica: 10 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -424.870613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.870613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.870613 (E_RNA) where: Base-Base interactions energy: -245.673 where: short stacking energy: -108.488 Base-Backbone interact. energy: -2.762 local terms energy: -176.436034 where: bonds (distance) C4'-P energy: -35.226 bonds (distance) P-C4' energy: -45.357 flat angles C4'-P-C4' energy: -41.978 flat angles P-C4'-P energy: -31.887 tors. eta vs tors. theta energy: -21.989 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: 4 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -272.672886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.672886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.672886 (E_RNA) where: Base-Base interactions energy: -121.159 where: short stacking energy: -72.852 Base-Backbone interact. energy: -1.050 local terms energy: -150.463925 where: bonds (distance) C4'-P energy: -42.797 bonds (distance) P-C4' energy: -48.018 flat angles C4'-P-C4' energy: -38.620 flat angles P-C4'-P energy: -28.313 tors. eta vs tors. theta energy: 7.284 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: 10, replica: 2 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -239.847528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.847528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.847528 (E_RNA) where: Base-Base interactions energy: -109.578 where: short stacking energy: -66.161 Base-Backbone interact. energy: -0.343 local terms energy: -129.926859 where: bonds (distance) C4'-P energy: -28.306 bonds (distance) P-C4' energy: -40.898 flat angles C4'-P-C4' energy: -31.939 flat angles P-C4'-P energy: -27.437 tors. eta vs tors. theta energy: -1.346 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: 1, replica: 3 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -879.234942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.234942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.234942 (E_RNA) where: Base-Base interactions energy: -606.625 where: short stacking energy: -253.185 Base-Backbone interact. energy: 0.052 local terms energy: -272.661576 where: bonds (distance) C4'-P energy: -44.882 bonds (distance) P-C4' energy: -60.972 flat angles C4'-P-C4' energy: -57.008 flat angles P-C4'-P energy: -36.380 tors. eta vs tors. theta energy: -73.420 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: 2, replica: 8 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -845.497375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.497375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.497375 (E_RNA) where: Base-Base interactions energy: -590.257 where: short stacking energy: -235.083 Base-Backbone interact. energy: -1.591 local terms energy: -253.648722 where: bonds (distance) C4'-P energy: -51.954 bonds (distance) P-C4' energy: -44.066 flat angles C4'-P-C4' energy: -58.180 flat angles P-C4'-P energy: -37.687 tors. eta vs tors. theta energy: -61.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -800.503161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.503161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.503161 (E_RNA) where: Base-Base interactions energy: -550.530 where: short stacking energy: -238.788 Base-Backbone interact. energy: -1.709 local terms energy: -248.263936 where: bonds (distance) C4'-P energy: -46.361 bonds (distance) P-C4' energy: -38.330 flat angles C4'-P-C4' energy: -55.245 flat angles P-C4'-P energy: -33.698 tors. eta vs tors. theta energy: -74.631 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: 9 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -708.422759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.422759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.422759 (E_RNA) where: Base-Base interactions energy: -477.065 where: short stacking energy: -222.759 Base-Backbone interact. energy: -0.305 local terms energy: -231.052676 where: bonds (distance) C4'-P energy: -33.731 bonds (distance) P-C4' energy: -47.228 flat angles C4'-P-C4' energy: -51.700 flat angles P-C4'-P energy: -32.454 tors. eta vs tors. theta energy: -65.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -699.592722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.592722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.592722 (E_RNA) where: Base-Base interactions energy: -471.929 where: short stacking energy: -202.249 Base-Backbone interact. energy: -1.847 local terms energy: -225.816727 where: bonds (distance) C4'-P energy: -51.802 bonds (distance) P-C4' energy: -39.971 flat angles C4'-P-C4' energy: -57.986 flat angles P-C4'-P energy: -28.408 tors. eta vs tors. theta energy: -47.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -635.265859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.265859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.265859 (E_RNA) where: Base-Base interactions energy: -412.182 where: short stacking energy: -183.292 Base-Backbone interact. energy: -1.384 local terms energy: -221.699792 where: bonds (distance) C4'-P energy: -45.220 bonds (distance) P-C4' energy: -46.138 flat angles C4'-P-C4' energy: -51.159 flat angles P-C4'-P energy: -36.206 tors. eta vs tors. theta energy: -42.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -538.462177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.462177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.462177 (E_RNA) where: Base-Base interactions energy: -347.873 where: short stacking energy: -162.962 Base-Backbone interact. energy: -1.421 local terms energy: -189.167750 where: bonds (distance) C4'-P energy: -47.778 bonds (distance) P-C4' energy: -28.427 flat angles C4'-P-C4' energy: -47.310 flat angles P-C4'-P energy: -28.563 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: 8, replica: 10 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -432.205782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.205782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.205782 (E_RNA) where: Base-Base interactions energy: -243.990 where: short stacking energy: -129.174 Base-Backbone interact. energy: -0.471 local terms energy: -187.744460 where: bonds (distance) C4'-P energy: -40.573 bonds (distance) P-C4' energy: -51.784 flat angles C4'-P-C4' energy: -47.510 flat angles P-C4'-P energy: -26.506 tors. eta vs tors. theta energy: -21.371 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: 4 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -286.169158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.169158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.169158 (E_RNA) where: Base-Base interactions energy: -147.817 where: short stacking energy: -102.323 Base-Backbone interact. energy: -0.917 local terms energy: -137.435471 where: bonds (distance) C4'-P energy: -39.172 bonds (distance) P-C4' energy: -36.191 flat angles C4'-P-C4' energy: -30.705 flat angles P-C4'-P energy: -21.267 tors. eta vs tors. theta energy: -10.101 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: 2 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -210.936852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.936852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.936852 (E_RNA) where: Base-Base interactions energy: -77.988 where: short stacking energy: -55.093 Base-Backbone interact. energy: 0.644 local terms energy: -133.592516 where: bonds (distance) C4'-P energy: -47.651 bonds (distance) P-C4' energy: -45.885 flat angles C4'-P-C4' energy: -29.323 flat angles P-C4'-P energy: -13.334 tors. eta vs tors. theta energy: 2.600 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: 3 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -885.007339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.007339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.007339 (E_RNA) where: Base-Base interactions energy: -610.800 where: short stacking energy: -252.725 Base-Backbone interact. energy: -1.272 local terms energy: -272.935149 where: bonds (distance) C4'-P energy: -55.152 bonds (distance) P-C4' energy: -59.328 flat angles C4'-P-C4' energy: -55.802 flat angles P-C4'-P energy: -34.192 tors. eta vs tors. theta energy: -68.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -847.856788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.856788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.856788 (E_RNA) where: Base-Base interactions energy: -586.283 where: short stacking energy: -232.324 Base-Backbone interact. energy: -1.778 local terms energy: -259.795996 where: bonds (distance) C4'-P energy: -50.579 bonds (distance) P-C4' energy: -51.228 flat angles C4'-P-C4' energy: -53.343 flat angles P-C4'-P energy: -41.026 tors. eta vs tors. theta energy: -63.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -792.044840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.044840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.044840 (E_RNA) where: Base-Base interactions energy: -528.480 where: short stacking energy: -227.606 Base-Backbone interact. energy: -0.759 local terms energy: -262.805785 where: bonds (distance) C4'-P energy: -48.662 bonds (distance) P-C4' energy: -50.905 flat angles C4'-P-C4' energy: -52.212 flat angles P-C4'-P energy: -39.145 tors. eta vs tors. theta energy: -71.882 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: 1 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -741.461011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.461011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.461011 (E_RNA) where: Base-Base interactions energy: -498.314 where: short stacking energy: -204.481 Base-Backbone interact. energy: -0.428 local terms energy: -242.718123 where: bonds (distance) C4'-P energy: -43.838 bonds (distance) P-C4' energy: -49.403 flat angles C4'-P-C4' energy: -52.842 flat angles P-C4'-P energy: -39.304 tors. eta vs tors. theta energy: -57.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -696.360477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.360477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.360477 (E_RNA) where: Base-Base interactions energy: -470.014 where: short stacking energy: -214.690 Base-Backbone interact. energy: -0.590 local terms energy: -225.756564 where: bonds (distance) C4'-P energy: -46.019 bonds (distance) P-C4' energy: -48.425 flat angles C4'-P-C4' energy: -46.938 flat angles P-C4'-P energy: -31.928 tors. eta vs tors. theta energy: -52.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -669.464517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.464517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.464517 (E_RNA) where: Base-Base interactions energy: -434.234 where: short stacking energy: -199.663 Base-Backbone interact. energy: -1.522 local terms energy: -233.708643 where: bonds (distance) C4'-P energy: -42.692 bonds (distance) P-C4' energy: -46.157 flat angles C4'-P-C4' energy: -51.869 flat angles P-C4'-P energy: -33.700 tors. eta vs tors. theta energy: -59.290 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: 7, replica: 7 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -524.954450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.954450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.954450 (E_RNA) where: Base-Base interactions energy: -322.070 where: short stacking energy: -147.046 Base-Backbone interact. energy: -1.114 local terms energy: -201.770331 where: bonds (distance) C4'-P energy: -49.462 bonds (distance) P-C4' energy: -38.049 flat angles C4'-P-C4' energy: -43.196 flat angles P-C4'-P energy: -35.605 tors. eta vs tors. theta energy: -35.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -418.270096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.270096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.270096 (E_RNA) where: Base-Base interactions energy: -263.100 where: short stacking energy: -98.152 Base-Backbone interact. energy: -1.698 local terms energy: -153.472053 where: bonds (distance) C4'-P energy: -44.361 bonds (distance) P-C4' energy: -50.799 flat angles C4'-P-C4' energy: -31.301 flat angles P-C4'-P energy: -17.420 tors. eta vs tors. theta energy: -9.591 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: 4 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -331.172535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.172535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.172535 (E_RNA) where: Base-Base interactions energy: -159.392 where: short stacking energy: -98.370 Base-Backbone interact. energy: -1.612 local terms energy: -170.168971 where: bonds (distance) C4'-P energy: -49.824 bonds (distance) P-C4' energy: -32.484 flat angles C4'-P-C4' energy: -51.936 flat angles P-C4'-P energy: -23.946 tors. eta vs tors. theta energy: -11.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -232.001796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.001796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.001796 (E_RNA) where: Base-Base interactions energy: -76.995 where: short stacking energy: -58.309 Base-Backbone interact. energy: -0.799 local terms energy: -154.207467 where: bonds (distance) C4'-P energy: -44.250 bonds (distance) P-C4' energy: -46.691 flat angles C4'-P-C4' energy: -44.417 flat angles P-C4'-P energy: -24.469 tors. eta vs tors. theta energy: 5.621 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: 3 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -889.642037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.642037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.642037 (E_RNA) where: Base-Base interactions energy: -617.445 where: short stacking energy: -244.516 Base-Backbone interact. energy: -0.716 local terms energy: -271.481024 where: bonds (distance) C4'-P energy: -52.459 bonds (distance) P-C4' energy: -52.431 flat angles C4'-P-C4' energy: -52.446 flat angles P-C4'-P energy: -41.629 tors. eta vs tors. theta energy: -72.516 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: 8 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -857.359055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.359055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.359055 (E_RNA) where: Base-Base interactions energy: -595.373 where: short stacking energy: -239.873 Base-Backbone interact. energy: -1.265 local terms energy: -260.720911 where: bonds (distance) C4'-P energy: -54.820 bonds (distance) P-C4' energy: -53.369 flat angles C4'-P-C4' energy: -51.911 flat angles P-C4'-P energy: -35.216 tors. eta vs tors. theta energy: -65.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -776.443633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.443633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.443633 (E_RNA) where: Base-Base interactions energy: -520.529 where: short stacking energy: -229.021 Base-Backbone interact. energy: -0.800 local terms energy: -255.115432 where: bonds (distance) C4'-P energy: -51.403 bonds (distance) P-C4' energy: -49.549 flat angles C4'-P-C4' energy: -52.155 flat angles P-C4'-P energy: -33.001 tors. eta vs tors. theta energy: -69.006 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: 1 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -769.425161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.425161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.425161 (E_RNA) where: Base-Base interactions energy: -507.863 where: short stacking energy: -248.138 Base-Backbone interact. energy: -0.644 local terms energy: -260.917411 where: bonds (distance) C4'-P energy: -43.686 bonds (distance) P-C4' energy: -50.782 flat angles C4'-P-C4' energy: -57.392 flat angles P-C4'-P energy: -37.699 tors. eta vs tors. theta energy: -71.359 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: 5 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -671.293052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.293052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.293052 (E_RNA) where: Base-Base interactions energy: -440.206 where: short stacking energy: -205.813 Base-Backbone interact. energy: -1.644 local terms energy: -229.443474 where: bonds (distance) C4'-P energy: -48.822 bonds (distance) P-C4' energy: -38.556 flat angles C4'-P-C4' energy: -54.733 flat angles P-C4'-P energy: -37.306 tors. eta vs tors. theta energy: -50.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -683.380709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.380709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.380709 (E_RNA) where: Base-Base interactions energy: -457.346 where: short stacking energy: -196.425 Base-Backbone interact. energy: -0.962 local terms energy: -225.072519 where: bonds (distance) C4'-P energy: -44.596 bonds (distance) P-C4' energy: -39.440 flat angles C4'-P-C4' energy: -50.931 flat angles P-C4'-P energy: -32.567 tors. eta vs tors. theta energy: -57.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -554.998785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.998785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.998785 (E_RNA) where: Base-Base interactions energy: -362.099 where: short stacking energy: -154.740 Base-Backbone interact. energy: -0.578 local terms energy: -192.321907 where: bonds (distance) C4'-P energy: -44.243 bonds (distance) P-C4' energy: -44.706 flat angles C4'-P-C4' energy: -42.646 flat angles P-C4'-P energy: -24.670 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: 8, replica: 10 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -488.533771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.533771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.533771 (E_RNA) where: Base-Base interactions energy: -291.367 where: short stacking energy: -133.485 Base-Backbone interact. energy: -2.032 local terms energy: -195.135139 where: bonds (distance) C4'-P energy: -40.903 bonds (distance) P-C4' energy: -48.604 flat angles C4'-P-C4' energy: -47.371 flat angles P-C4'-P energy: -43.389 tors. eta vs tors. theta energy: -14.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -275.560930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.560930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.560930 (E_RNA) where: Base-Base interactions energy: -125.296 where: short stacking energy: -59.408 Base-Backbone interact. energy: -1.759 local terms energy: -148.505339 where: bonds (distance) C4'-P energy: -45.312 bonds (distance) P-C4' energy: -49.699 flat angles C4'-P-C4' energy: -36.347 flat angles P-C4'-P energy: -35.921 tors. eta vs tors. theta energy: 18.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -219.794404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.794404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.794404 (E_RNA) where: Base-Base interactions energy: -76.108 where: short stacking energy: -50.992 Base-Backbone interact. energy: -0.043 local terms energy: -143.642886 where: bonds (distance) C4'-P energy: -43.757 bonds (distance) P-C4' energy: -48.820 flat angles C4'-P-C4' energy: -43.839 flat angles P-C4'-P energy: -25.563 tors. eta vs tors. theta energy: 18.336 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: 3 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -893.341217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.341217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.341217 (E_RNA) where: Base-Base interactions energy: -612.848 where: short stacking energy: -264.413 Base-Backbone interact. energy: 0.205 local terms energy: -280.698875 where: bonds (distance) C4'-P energy: -50.720 bonds (distance) P-C4' energy: -55.546 flat angles C4'-P-C4' energy: -55.271 flat angles P-C4'-P energy: -40.132 tors. eta vs tors. theta energy: -79.031 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: 8 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -865.153576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.153576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.153576 (E_RNA) where: Base-Base interactions energy: -597.625 where: short stacking energy: -237.842 Base-Backbone interact. energy: -1.601 local terms energy: -265.927368 where: bonds (distance) C4'-P energy: -56.661 bonds (distance) P-C4' energy: -50.975 flat angles C4'-P-C4' energy: -57.200 flat angles P-C4'-P energy: -27.940 tors. eta vs tors. theta energy: -73.152 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: 3, replica: 6 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -779.866306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.866306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.866306 (E_RNA) where: Base-Base interactions energy: -530.593 where: short stacking energy: -231.026 Base-Backbone interact. energy: -0.760 local terms energy: -248.512690 where: bonds (distance) C4'-P energy: -43.256 bonds (distance) P-C4' energy: -47.937 flat angles C4'-P-C4' energy: -59.280 flat angles P-C4'-P energy: -34.709 tors. eta vs tors. theta energy: -63.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -758.641839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.641839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.641839 (E_RNA) where: Base-Base interactions energy: -489.686 where: short stacking energy: -224.285 Base-Backbone interact. energy: -0.351 local terms energy: -268.604916 where: bonds (distance) C4'-P energy: -52.922 bonds (distance) P-C4' energy: -54.129 flat angles C4'-P-C4' energy: -54.783 flat angles P-C4'-P energy: -41.719 tors. eta vs tors. theta energy: -65.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -677.676002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.676002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.676002 (E_RNA) where: Base-Base interactions energy: -439.436 where: short stacking energy: -212.651 Base-Backbone interact. energy: -1.367 local terms energy: -236.872927 where: bonds (distance) C4'-P energy: -43.616 bonds (distance) P-C4' energy: -49.152 flat angles C4'-P-C4' energy: -55.228 flat angles P-C4'-P energy: -31.855 tors. eta vs tors. theta energy: -57.021 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: 7 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -578.780090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.780090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.780090 (E_RNA) where: Base-Base interactions energy: -355.836 where: short stacking energy: -164.353 Base-Backbone interact. energy: -0.630 local terms energy: -222.314513 where: bonds (distance) C4'-P energy: -45.849 bonds (distance) P-C4' energy: -48.524 flat angles C4'-P-C4' energy: -52.330 flat angles P-C4'-P energy: -30.785 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: 7, replica: 9 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -630.707893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.707893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.707893 (E_RNA) where: Base-Base interactions energy: -411.405 where: short stacking energy: -190.912 Base-Backbone interact. energy: -0.310 local terms energy: -218.992518 where: bonds (distance) C4'-P energy: -37.957 bonds (distance) P-C4' energy: -48.994 flat angles C4'-P-C4' energy: -52.369 flat angles P-C4'-P energy: -27.429 tors. eta vs tors. theta energy: -52.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -415.560044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.560044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.560044 (E_RNA) where: Base-Base interactions energy: -248.031 where: short stacking energy: -126.914 Base-Backbone interact. energy: -0.806 local terms energy: -166.723556 where: bonds (distance) C4'-P energy: -44.335 bonds (distance) P-C4' energy: -39.505 flat angles C4'-P-C4' energy: -47.516 flat angles P-C4'-P energy: -26.129 tors. eta vs tors. theta energy: -9.238 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: 4 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -304.165279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.165279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.165279 (E_RNA) where: Base-Base interactions energy: -141.396 where: short stacking energy: -85.466 Base-Backbone interact. energy: -0.774 local terms energy: -161.994718 where: bonds (distance) C4'-P energy: -36.308 bonds (distance) P-C4' energy: -46.389 flat angles C4'-P-C4' energy: -42.867 flat angles P-C4'-P energy: -32.576 tors. eta vs tors. theta energy: -3.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -220.903291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.903291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.903291 (E_RNA) where: Base-Base interactions energy: -86.979 where: short stacking energy: -73.076 Base-Backbone interact. energy: -0.977 local terms energy: -132.947203 where: bonds (distance) C4'-P energy: -31.313 bonds (distance) P-C4' energy: -32.624 flat angles C4'-P-C4' energy: -45.814 flat angles P-C4'-P energy: -29.439 tors. eta vs tors. theta energy: 6.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -891.910354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.910354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.910354 (E_RNA) where: Base-Base interactions energy: -625.768 where: short stacking energy: -260.292 Base-Backbone interact. energy: -1.332 local terms energy: -264.810835 where: bonds (distance) C4'-P energy: -50.692 bonds (distance) P-C4' energy: -51.580 flat angles C4'-P-C4' energy: -56.272 flat angles P-C4'-P energy: -36.715 tors. eta vs tors. theta energy: -69.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -873.944996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.944996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.944996 (E_RNA) where: Base-Base interactions energy: -604.749 where: short stacking energy: -260.488 Base-Backbone interact. energy: 0.948 local terms energy: -270.144162 where: bonds (distance) C4'-P energy: -49.048 bonds (distance) P-C4' energy: -48.403 flat angles C4'-P-C4' energy: -54.559 flat angles P-C4'-P energy: -40.566 tors. eta vs tors. theta energy: -77.569 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: 3, replica: 6 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -802.679430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.679430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.679430 (E_RNA) where: Base-Base interactions energy: -528.136 where: short stacking energy: -236.972 Base-Backbone interact. energy: 0.242 local terms energy: -274.785171 where: bonds (distance) C4'-P energy: -45.080 bonds (distance) P-C4' energy: -54.128 flat angles C4'-P-C4' energy: -52.863 flat angles P-C4'-P energy: -47.105 tors. eta vs tors. theta energy: -75.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -747.067920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.067920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.067920 (E_RNA) where: Base-Base interactions energy: -503.754 where: short stacking energy: -222.822 Base-Backbone interact. energy: -0.210 local terms energy: -243.103812 where: bonds (distance) C4'-P energy: -41.615 bonds (distance) P-C4' energy: -54.054 flat angles C4'-P-C4' energy: -52.259 flat angles P-C4'-P energy: -32.260 tors. eta vs tors. theta energy: -62.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -706.943110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.943110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.943110 (E_RNA) where: Base-Base interactions energy: -466.001 where: short stacking energy: -211.457 Base-Backbone interact. energy: -1.452 local terms energy: -239.490265 where: bonds (distance) C4'-P energy: -42.504 bonds (distance) P-C4' energy: -36.831 flat angles C4'-P-C4' energy: -58.556 flat angles P-C4'-P energy: -39.556 tors. eta vs tors. theta energy: -62.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -611.909897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.909897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.909897 (E_RNA) where: Base-Base interactions energy: -411.674 where: short stacking energy: -186.391 Base-Backbone interact. energy: 1.925 local terms energy: -202.161492 where: bonds (distance) C4'-P energy: -45.499 bonds (distance) P-C4' energy: -48.233 flat angles C4'-P-C4' energy: -41.565 flat angles P-C4'-P energy: -33.453 tors. eta vs tors. theta energy: -33.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -619.425853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.425853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.425853 (E_RNA) where: Base-Base interactions energy: -403.026 where: short stacking energy: -175.452 Base-Backbone interact. energy: -0.978 local terms energy: -215.421730 where: bonds (distance) C4'-P energy: -46.067 bonds (distance) P-C4' energy: -47.059 flat angles C4'-P-C4' energy: -41.325 flat angles P-C4'-P energy: -24.718 tors. eta vs tors. theta energy: -56.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -428.256740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.256740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.256740 (E_RNA) where: Base-Base interactions energy: -243.784 where: short stacking energy: -113.786 Base-Backbone interact. energy: -0.859 local terms energy: -183.614545 where: bonds (distance) C4'-P energy: -41.914 bonds (distance) P-C4' energy: -43.317 flat angles C4'-P-C4' energy: -43.085 flat angles P-C4'-P energy: -29.561 tors. eta vs tors. theta energy: -25.738 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: 4 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -313.309072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.309072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.309072 (E_RNA) where: Base-Base interactions energy: -150.633 where: short stacking energy: -94.753 Base-Backbone interact. energy: 1.339 local terms energy: -164.015098 where: bonds (distance) C4'-P energy: -45.962 bonds (distance) P-C4' energy: -46.501 flat angles C4'-P-C4' energy: -34.332 flat angles P-C4'-P energy: -22.440 tors. eta vs tors. theta energy: -14.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -231.833427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.833427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.833427 (E_RNA) where: Base-Base interactions energy: -97.734 where: short stacking energy: -90.494 Base-Backbone interact. energy: 4.706 local terms energy: -138.805290 where: bonds (distance) C4'-P energy: -35.424 bonds (distance) P-C4' energy: -45.693 flat angles C4'-P-C4' energy: -34.999 flat angles P-C4'-P energy: -31.954 tors. eta vs tors. theta energy: 9.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -883.833703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.833703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.833703 (E_RNA) where: Base-Base interactions energy: -627.672 where: short stacking energy: -256.415 Base-Backbone interact. energy: 0.071 local terms energy: -256.232015 where: bonds (distance) C4'-P energy: -43.017 bonds (distance) P-C4' energy: -53.892 flat angles C4'-P-C4' energy: -56.703 flat angles P-C4'-P energy: -34.977 tors. eta vs tors. theta energy: -67.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -861.139374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.139374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.139374 (E_RNA) where: Base-Base interactions energy: -593.509 where: short stacking energy: -254.151 Base-Backbone interact. energy: 0.964 local terms energy: -268.594393 where: bonds (distance) C4'-P energy: -53.058 bonds (distance) P-C4' energy: -46.069 flat angles C4'-P-C4' energy: -58.884 flat angles P-C4'-P energy: -39.549 tors. eta vs tors. theta energy: -71.033 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: 175 Temperature: 1.000000 Total energy: -786.371933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.371933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.371933 (E_RNA) where: Base-Base interactions energy: -538.499 where: short stacking energy: -243.268 Base-Backbone interact. energy: -0.257 local terms energy: -247.615404 where: bonds (distance) C4'-P energy: -37.251 bonds (distance) P-C4' energy: -50.135 flat angles C4'-P-C4' energy: -51.006 flat angles P-C4'-P energy: -38.989 tors. eta vs tors. theta energy: -70.234 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: 1 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -755.713859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.713859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.713859 (E_RNA) where: Base-Base interactions energy: -496.440 where: short stacking energy: -221.711 Base-Backbone interact. energy: -1.161 local terms energy: -258.113055 where: bonds (distance) C4'-P energy: -51.706 bonds (distance) P-C4' energy: -54.812 flat angles C4'-P-C4' energy: -51.410 flat angles P-C4'-P energy: -35.734 tors. eta vs tors. theta energy: -64.451 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: 5 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -669.314630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.314630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.314630 (E_RNA) where: Base-Base interactions energy: -442.821 where: short stacking energy: -205.676 Base-Backbone interact. energy: 1.224 local terms energy: -227.718092 where: bonds (distance) C4'-P energy: -48.243 bonds (distance) P-C4' energy: -46.683 flat angles C4'-P-C4' energy: -47.554 flat angles P-C4'-P energy: -28.951 tors. eta vs tors. theta energy: -56.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -609.191391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.191391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.191391 (E_RNA) where: Base-Base interactions energy: -394.761 where: short stacking energy: -179.463 Base-Backbone interact. energy: -1.192 local terms energy: -213.239046 where: bonds (distance) C4'-P energy: -31.791 bonds (distance) P-C4' energy: -51.025 flat angles C4'-P-C4' energy: -53.773 flat angles P-C4'-P energy: -34.581 tors. eta vs tors. theta energy: -42.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -627.522294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.522294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.522294 (E_RNA) where: Base-Base interactions energy: -412.434 where: short stacking energy: -196.486 Base-Backbone interact. energy: -0.536 local terms energy: -214.552711 where: bonds (distance) C4'-P energy: -43.615 bonds (distance) P-C4' energy: -43.217 flat angles C4'-P-C4' energy: -46.255 flat angles P-C4'-P energy: -26.573 tors. eta vs tors. theta energy: -54.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -440.530133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.530133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.530133 (E_RNA) where: Base-Base interactions energy: -256.443 where: short stacking energy: -122.508 Base-Backbone interact. energy: -1.306 local terms energy: -182.780989 where: bonds (distance) C4'-P energy: -45.857 bonds (distance) P-C4' energy: -45.906 flat angles C4'-P-C4' energy: -46.680 flat angles P-C4'-P energy: -23.355 tors. eta vs tors. theta energy: -20.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -317.159572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.159572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.159572 (E_RNA) where: Base-Base interactions energy: -176.049 where: short stacking energy: -90.113 Base-Backbone interact. energy: 0.398 local terms energy: -141.508473 where: bonds (distance) C4'-P energy: -33.928 bonds (distance) P-C4' energy: -52.125 flat angles C4'-P-C4' energy: -36.374 flat angles P-C4'-P energy: -17.834 tors. eta vs tors. theta energy: -1.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -231.873983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.873983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.873983 (E_RNA) where: Base-Base interactions energy: -86.539 where: short stacking energy: -72.059 Base-Backbone interact. energy: 1.108 local terms energy: -146.443389 where: bonds (distance) C4'-P energy: -41.101 bonds (distance) P-C4' energy: -41.362 flat angles C4'-P-C4' energy: -38.788 flat angles P-C4'-P energy: -25.946 tors. eta vs tors. theta energy: 0.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -877.606329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.606329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.606329 (E_RNA) where: Base-Base interactions energy: -613.693 where: short stacking energy: -242.338 Base-Backbone interact. energy: -0.553 local terms energy: -263.360350 where: bonds (distance) C4'-P energy: -51.445 bonds (distance) P-C4' energy: -50.461 flat angles C4'-P-C4' energy: -54.125 flat angles P-C4'-P energy: -40.246 tors. eta vs tors. theta energy: -67.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -869.308802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.308802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.308802 (E_RNA) where: Base-Base interactions energy: -608.557 where: short stacking energy: -245.938 Base-Backbone interact. energy: -1.164 local terms energy: -259.587261 where: bonds (distance) C4'-P energy: -52.254 bonds (distance) P-C4' energy: -49.123 flat angles C4'-P-C4' energy: -56.478 flat angles P-C4'-P energy: -33.631 tors. eta vs tors. theta energy: -68.100 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: 1 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -767.809310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.809310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.809310 (E_RNA) where: Base-Base interactions energy: -520.234 where: short stacking energy: -208.148 Base-Backbone interact. energy: 0.496 local terms energy: -248.071689 where: bonds (distance) C4'-P energy: -43.350 bonds (distance) P-C4' energy: -53.346 flat angles C4'-P-C4' energy: -50.690 flat angles P-C4'-P energy: -35.328 tors. eta vs tors. theta energy: -65.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -769.801990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.801990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.801990 (E_RNA) where: Base-Base interactions energy: -510.023 where: short stacking energy: -227.911 Base-Backbone interact. energy: -2.662 local terms energy: -257.116812 where: bonds (distance) C4'-P energy: -41.050 bonds (distance) P-C4' energy: -51.131 flat angles C4'-P-C4' energy: -56.492 flat angles P-C4'-P energy: -40.083 tors. eta vs tors. theta energy: -68.360 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: 5 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -658.575919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.575919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.575919 (E_RNA) where: Base-Base interactions energy: -438.214 where: short stacking energy: -206.161 Base-Backbone interact. energy: -1.639 local terms energy: -218.722964 where: bonds (distance) C4'-P energy: -41.515 bonds (distance) P-C4' energy: -37.338 flat angles C4'-P-C4' energy: -39.885 flat angles P-C4'-P energy: -40.762 tors. eta vs tors. theta energy: -59.223 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: 7 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -588.065084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.065084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.065084 (E_RNA) where: Base-Base interactions energy: -379.358 where: short stacking energy: -178.949 Base-Backbone interact. energy: 1.019 local terms energy: -209.726560 where: bonds (distance) C4'-P energy: -46.373 bonds (distance) P-C4' energy: -34.573 flat angles C4'-P-C4' energy: -53.997 flat angles P-C4'-P energy: -25.017 tors. eta vs tors. theta energy: -49.765 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: 7, replica: 9 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -619.502841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.502841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.502841 (E_RNA) where: Base-Base interactions energy: -416.305 where: short stacking energy: -175.775 Base-Backbone interact. energy: 0.498 local terms energy: -203.695887 where: bonds (distance) C4'-P energy: -30.851 bonds (distance) P-C4' energy: -40.209 flat angles C4'-P-C4' energy: -50.185 flat angles P-C4'-P energy: -31.578 tors. eta vs tors. theta energy: -50.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -493.524445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.524445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.524445 (E_RNA) where: Base-Base interactions energy: -300.744 where: short stacking energy: -139.687 Base-Backbone interact. energy: -0.200 local terms energy: -192.580489 where: bonds (distance) C4'-P energy: -47.105 bonds (distance) P-C4' energy: -53.478 flat angles C4'-P-C4' energy: -38.268 flat angles P-C4'-P energy: -29.580 tors. eta vs tors. theta energy: -24.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -365.140409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.140409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.140409 (E_RNA) where: Base-Base interactions energy: -198.937 where: short stacking energy: -107.932 Base-Backbone interact. energy: 1.679 local terms energy: -167.882747 where: bonds (distance) C4'-P energy: -40.686 bonds (distance) P-C4' energy: -51.838 flat angles C4'-P-C4' energy: -32.823 flat angles P-C4'-P energy: -22.309 tors. eta vs tors. theta energy: -20.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -227.843334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.843334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.843334 (E_RNA) where: Base-Base interactions energy: -80.626 where: short stacking energy: -80.195 Base-Backbone interact. energy: -0.420 local terms energy: -146.797016 where: bonds (distance) C4'-P energy: -43.657 bonds (distance) P-C4' energy: -46.575 flat angles C4'-P-C4' energy: -38.031 flat angles P-C4'-P energy: -15.222 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: 3 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -884.718199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.718199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.718199 (E_RNA) where: Base-Base interactions energy: -613.408 where: short stacking energy: -262.376 Base-Backbone interact. energy: -1.774 local terms energy: -269.536332 where: bonds (distance) C4'-P energy: -48.385 bonds (distance) P-C4' energy: -55.608 flat angles C4'-P-C4' energy: -56.428 flat angles P-C4'-P energy: -33.293 tors. eta vs tors. theta energy: -75.822 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: 8 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -855.215738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.215738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.215738 (E_RNA) where: Base-Base interactions energy: -595.376 where: short stacking energy: -233.619 Base-Backbone interact. energy: -0.377 local terms energy: -259.463446 where: bonds (distance) C4'-P energy: -45.754 bonds (distance) P-C4' energy: -57.183 flat angles C4'-P-C4' energy: -53.128 flat angles P-C4'-P energy: -39.808 tors. eta vs tors. theta energy: -63.590 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: 1 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -792.707820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.707820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.707820 (E_RNA) where: Base-Base interactions energy: -532.022 where: short stacking energy: -238.234 Base-Backbone interact. energy: -0.804 local terms energy: -259.882653 where: bonds (distance) C4'-P energy: -46.592 bonds (distance) P-C4' energy: -52.445 flat angles C4'-P-C4' energy: -59.304 flat angles P-C4'-P energy: -32.608 tors. eta vs tors. theta energy: -68.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -799.868675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.868675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.868675 (E_RNA) where: Base-Base interactions energy: -546.146 where: short stacking energy: -248.490 Base-Backbone interact. energy: 1.371 local terms energy: -255.093420 where: bonds (distance) C4'-P energy: -43.276 bonds (distance) P-C4' energy: -59.896 flat angles C4'-P-C4' energy: -43.361 flat angles P-C4'-P energy: -40.074 tors. eta vs tors. theta energy: -68.486 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: 5 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -685.632539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.632539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.632539 (E_RNA) where: Base-Base interactions energy: -451.285 where: short stacking energy: -211.526 Base-Backbone interact. energy: 0.212 local terms energy: -234.559022 where: bonds (distance) C4'-P energy: -56.145 bonds (distance) P-C4' energy: -51.685 flat angles C4'-P-C4' energy: -44.156 flat angles P-C4'-P energy: -25.165 tors. eta vs tors. theta energy: -57.409 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: 9 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -638.612539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.612539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.612539 (E_RNA) where: Base-Base interactions energy: -433.688 where: short stacking energy: -186.239 Base-Backbone interact. energy: 0.918 local terms energy: -205.842421 where: bonds (distance) C4'-P energy: -42.946 bonds (distance) P-C4' energy: -42.149 flat angles C4'-P-C4' energy: -51.883 flat angles P-C4'-P energy: -31.149 tors. eta vs tors. theta energy: -37.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -538.779874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.779874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.779874 (E_RNA) where: Base-Base interactions energy: -332.558 where: short stacking energy: -159.463 Base-Backbone interact. energy: 0.240 local terms energy: -206.462074 where: bonds (distance) C4'-P energy: -51.197 bonds (distance) P-C4' energy: -52.085 flat angles C4'-P-C4' energy: -48.851 flat angles P-C4'-P energy: -25.611 tors. eta vs tors. theta energy: -28.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -457.876762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.876762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.876762 (E_RNA) where: Base-Base interactions energy: -285.895 where: short stacking energy: -132.304 Base-Backbone interact. energy: 3.305 local terms energy: -175.286787 where: bonds (distance) C4'-P energy: -40.664 bonds (distance) P-C4' energy: -43.527 flat angles C4'-P-C4' energy: -44.421 flat angles P-C4'-P energy: -25.736 tors. eta vs tors. theta energy: -20.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -364.927044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.927044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.927044 (E_RNA) where: Base-Base interactions energy: -211.094 where: short stacking energy: -116.037 Base-Backbone interact. energy: -0.073 local terms energy: -153.760375 where: bonds (distance) C4'-P energy: -30.960 bonds (distance) P-C4' energy: -42.253 flat angles C4'-P-C4' energy: -47.031 flat angles P-C4'-P energy: -24.544 tors. eta vs tors. theta energy: -8.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -255.845669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.845669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.845669 (E_RNA) where: Base-Base interactions energy: -83.716 where: short stacking energy: -65.560 Base-Backbone interact. energy: 0.099 local terms energy: -172.229103 where: bonds (distance) C4'-P energy: -49.121 bonds (distance) P-C4' energy: -56.967 flat angles C4'-P-C4' energy: -39.175 flat angles P-C4'-P energy: -21.607 tors. eta vs tors. theta energy: -5.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -860.919378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.919378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.919378 (E_RNA) where: Base-Base interactions energy: -593.870 where: short stacking energy: -232.962 Base-Backbone interact. energy: -2.483 local terms energy: -264.566218 where: bonds (distance) C4'-P energy: -51.421 bonds (distance) P-C4' energy: -55.420 flat angles C4'-P-C4' energy: -56.280 flat angles P-C4'-P energy: -40.866 tors. eta vs tors. theta energy: -60.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -876.027615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.027615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.027615 (E_RNA) where: Base-Base interactions energy: -597.751 where: short stacking energy: -249.991 Base-Backbone interact. energy: -0.848 local terms energy: -277.429243 where: bonds (distance) C4'-P energy: -55.108 bonds (distance) P-C4' energy: -54.284 flat angles C4'-P-C4' energy: -51.488 flat angles P-C4'-P energy: -43.020 tors. eta vs tors. theta energy: -73.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -793.043007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.043007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.043007 (E_RNA) where: Base-Base interactions energy: -541.183 where: short stacking energy: -237.836 Base-Backbone interact. energy: -1.039 local terms energy: -250.821705 where: bonds (distance) C4'-P energy: -47.013 bonds (distance) P-C4' energy: -46.829 flat angles C4'-P-C4' energy: -57.083 flat angles P-C4'-P energy: -32.153 tors. eta vs tors. theta energy: -67.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -780.892473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.892473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.892473 (E_RNA) where: Base-Base interactions energy: -540.939 where: short stacking energy: -228.402 Base-Backbone interact. energy: 6.723 local terms energy: -246.676258 where: bonds (distance) C4'-P energy: -49.573 bonds (distance) P-C4' energy: -49.029 flat angles C4'-P-C4' energy: -51.863 flat angles P-C4'-P energy: -33.810 tors. eta vs tors. theta energy: -62.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -680.633212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.633212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.633212 (E_RNA) where: Base-Base interactions energy: -446.511 where: short stacking energy: -211.150 Base-Backbone interact. energy: -0.366 local terms energy: -233.755499 where: bonds (distance) C4'-P energy: -40.408 bonds (distance) P-C4' energy: -49.999 flat angles C4'-P-C4' energy: -46.174 flat angles P-C4'-P energy: -32.228 tors. eta vs tors. theta energy: -64.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -667.618153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.618153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.618153 (E_RNA) where: Base-Base interactions energy: -433.012 where: short stacking energy: -206.049 Base-Backbone interact. energy: -1.505 local terms energy: -233.101777 where: bonds (distance) C4'-P energy: -51.685 bonds (distance) P-C4' energy: -40.462 flat angles C4'-P-C4' energy: -56.122 flat angles P-C4'-P energy: -33.296 tors. eta vs tors. theta energy: -51.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -542.362344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.362344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.362344 (E_RNA) where: Base-Base interactions energy: -337.512 where: short stacking energy: -163.872 Base-Backbone interact. energy: 0.830 local terms energy: -205.680682 where: bonds (distance) C4'-P energy: -48.529 bonds (distance) P-C4' energy: -48.981 flat angles C4'-P-C4' energy: -41.830 flat angles P-C4'-P energy: -28.381 tors. eta vs tors. theta energy: -37.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -437.577516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.577516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.577516 (E_RNA) where: Base-Base interactions energy: -257.969 where: short stacking energy: -115.174 Base-Backbone interact. energy: 0.296 local terms energy: -179.904428 where: bonds (distance) C4'-P energy: -47.589 bonds (distance) P-C4' energy: -32.787 flat angles C4'-P-C4' energy: -38.709 flat angles P-C4'-P energy: -35.289 tors. eta vs tors. theta energy: -25.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -395.125556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.125556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.125556 (E_RNA) where: Base-Base interactions energy: -221.065 where: short stacking energy: -106.117 Base-Backbone interact. energy: -0.431 local terms energy: -173.629700 where: bonds (distance) C4'-P energy: -48.761 bonds (distance) P-C4' energy: -42.596 flat angles C4'-P-C4' energy: -45.816 flat angles P-C4'-P energy: -19.526 tors. eta vs tors. theta energy: -16.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -214.242666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.242666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.242666 (E_RNA) where: Base-Base interactions energy: -69.854 where: short stacking energy: -51.404 Base-Backbone interact. energy: 2.314 local terms energy: -146.702392 where: bonds (distance) C4'-P energy: -39.793 bonds (distance) P-C4' energy: -50.339 flat angles C4'-P-C4' energy: -41.537 flat angles P-C4'-P energy: -16.938 tors. eta vs tors. theta energy: 1.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -888.683926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.683926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.683926 (E_RNA) where: Base-Base interactions energy: -623.164 where: short stacking energy: -265.802 Base-Backbone interact. energy: -2.372 local terms energy: -263.148524 where: bonds (distance) C4'-P energy: -50.010 bonds (distance) P-C4' energy: -49.820 flat angles C4'-P-C4' energy: -52.821 flat angles P-C4'-P energy: -40.272 tors. eta vs tors. theta energy: -70.226 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: 3 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -866.216034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.216034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.216034 (E_RNA) where: Base-Base interactions energy: -595.540 where: short stacking energy: -253.111 Base-Backbone interact. energy: -0.152 local terms energy: -270.523455 where: bonds (distance) C4'-P energy: -45.994 bonds (distance) P-C4' energy: -53.191 flat angles C4'-P-C4' energy: -60.513 flat angles P-C4'-P energy: -37.354 tors. eta vs tors. theta energy: -73.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -790.129675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.129675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.129675 (E_RNA) where: Base-Base interactions energy: -539.190 where: short stacking energy: -240.754 Base-Backbone interact. energy: -0.611 local terms energy: -250.329485 where: bonds (distance) C4'-P energy: -42.244 bonds (distance) P-C4' energy: -53.345 flat angles C4'-P-C4' energy: -50.037 flat angles P-C4'-P energy: -33.022 tors. eta vs tors. theta energy: -71.681 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: 179 Temperature: 1.050000 Total energy: -772.615691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.615691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.615691 (E_RNA) where: Base-Base interactions energy: -536.087 where: short stacking energy: -239.053 Base-Backbone interact. energy: -1.003 local terms energy: -235.525290 where: bonds (distance) C4'-P energy: -34.096 bonds (distance) P-C4' energy: -45.226 flat angles C4'-P-C4' energy: -50.977 flat angles P-C4'-P energy: -34.854 tors. eta vs tors. theta energy: -70.372 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: 9 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -707.723041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.723041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.723041 (E_RNA) where: Base-Base interactions energy: -470.759 where: short stacking energy: -209.575 Base-Backbone interact. energy: -0.630 local terms energy: -236.333953 where: bonds (distance) C4'-P energy: -41.410 bonds (distance) P-C4' energy: -53.069 flat angles C4'-P-C4' energy: -57.560 flat angles P-C4'-P energy: -26.041 tors. eta vs tors. theta energy: -58.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -698.229351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.229351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.229351 (E_RNA) where: Base-Base interactions energy: -462.101 where: short stacking energy: -219.028 Base-Backbone interact. energy: -2.482 local terms energy: -233.646599 where: bonds (distance) C4'-P energy: -44.120 bonds (distance) P-C4' energy: -47.544 flat angles C4'-P-C4' energy: -50.423 flat angles P-C4'-P energy: -35.503 tors. eta vs tors. theta energy: -56.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -566.511903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.511903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.511903 (E_RNA) where: Base-Base interactions energy: -347.941 where: short stacking energy: -141.291 Base-Backbone interact. energy: 0.629 local terms energy: -219.199816 where: bonds (distance) C4'-P energy: -49.398 bonds (distance) P-C4' energy: -44.328 flat angles C4'-P-C4' energy: -56.130 flat angles P-C4'-P energy: -36.312 tors. eta vs tors. theta energy: -33.031 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: 179 Temperature: 1.250000 Total energy: -417.795599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.795599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.795599 (E_RNA) where: Base-Base interactions energy: -252.494 where: short stacking energy: -120.277 Base-Backbone interact. energy: -0.289 local terms energy: -165.011700 where: bonds (distance) C4'-P energy: -42.620 bonds (distance) P-C4' energy: -39.996 flat angles C4'-P-C4' energy: -45.632 flat angles P-C4'-P energy: -16.810 tors. eta vs tors. theta energy: -19.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -411.833553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.833553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.833553 (E_RNA) where: Base-Base interactions energy: -228.226 where: short stacking energy: -120.825 Base-Backbone interact. energy: -0.782 local terms energy: -182.825929 where: bonds (distance) C4'-P energy: -42.569 bonds (distance) P-C4' energy: -42.827 flat angles C4'-P-C4' energy: -47.668 flat angles P-C4'-P energy: -27.170 tors. eta vs tors. theta energy: -22.592 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: 10, replica: 2 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -238.909773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.909773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.909773 (E_RNA) where: Base-Base interactions energy: -80.936 where: short stacking energy: -78.288 Base-Backbone interact. energy: -0.088 local terms energy: -157.886548 where: bonds (distance) C4'-P energy: -37.190 bonds (distance) P-C4' energy: -45.894 flat angles C4'-P-C4' energy: -43.108 flat angles P-C4'-P energy: -26.553 tors. eta vs tors. theta energy: -5.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -890.304695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.304695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.304695 (E_RNA) where: Base-Base interactions energy: -624.134 where: short stacking energy: -259.835 Base-Backbone interact. energy: 0.011 local terms energy: -266.181963 where: bonds (distance) C4'-P energy: -47.426 bonds (distance) P-C4' energy: -48.513 flat angles C4'-P-C4' energy: -56.425 flat angles P-C4'-P energy: -43.923 tors. eta vs tors. theta energy: -69.895 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: 2, replica: 3 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -867.391701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.391701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.391701 (E_RNA) where: Base-Base interactions energy: -604.030 where: short stacking energy: -255.419 Base-Backbone interact. energy: -0.540 local terms energy: -262.821628 where: bonds (distance) C4'-P energy: -55.791 bonds (distance) P-C4' energy: -41.259 flat angles C4'-P-C4' energy: -57.437 flat angles P-C4'-P energy: -33.739 tors. eta vs tors. theta energy: -74.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -799.987793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.987793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.987793 (E_RNA) where: Base-Base interactions energy: -542.310 where: short stacking energy: -239.360 Base-Backbone interact. energy: -0.063 local terms energy: -257.614042 where: bonds (distance) C4'-P energy: -51.959 bonds (distance) P-C4' energy: -56.018 flat angles C4'-P-C4' energy: -52.622 flat angles P-C4'-P energy: -29.530 tors. eta vs tors. theta energy: -67.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -789.764963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.764963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.764963 (E_RNA) where: Base-Base interactions energy: -539.769 where: short stacking energy: -243.693 Base-Backbone interact. energy: 0.234 local terms energy: -250.229821 where: bonds (distance) C4'-P energy: -45.328 bonds (distance) P-C4' energy: -39.431 flat angles C4'-P-C4' energy: -56.199 flat angles P-C4'-P energy: -36.201 tors. eta vs tors. theta energy: -73.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -678.182804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.182804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.182804 (E_RNA) where: Base-Base interactions energy: -447.214 where: short stacking energy: -201.886 Base-Backbone interact. energy: -0.601 local terms energy: -230.367973 where: bonds (distance) C4'-P energy: -43.547 bonds (distance) P-C4' energy: -46.492 flat angles C4'-P-C4' energy: -46.822 flat angles P-C4'-P energy: -29.654 tors. eta vs tors. theta energy: -63.854 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: 9 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -696.672180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.672180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.672180 (E_RNA) where: Base-Base interactions energy: -459.695 where: short stacking energy: -219.015 Base-Backbone interact. energy: -0.426 local terms energy: -236.550860 where: bonds (distance) C4'-P energy: -42.261 bonds (distance) P-C4' energy: -40.792 flat angles C4'-P-C4' energy: -55.653 flat angles P-C4'-P energy: -34.368 tors. eta vs tors. theta energy: -63.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -541.707902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.707902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.707902 (E_RNA) where: Base-Base interactions energy: -336.659 where: short stacking energy: -169.874 Base-Backbone interact. energy: 1.068 local terms energy: -206.117130 where: bonds (distance) C4'-P energy: -48.398 bonds (distance) P-C4' energy: -45.588 flat angles C4'-P-C4' energy: -41.523 flat angles P-C4'-P energy: -21.813 tors. eta vs tors. theta energy: -48.795 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: 10 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -439.816419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.816419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.816419 (E_RNA) where: Base-Base interactions energy: -241.080 where: short stacking energy: -140.164 Base-Backbone interact. energy: -1.167 local terms energy: -197.569875 where: bonds (distance) C4'-P energy: -39.153 bonds (distance) P-C4' energy: -45.058 flat angles C4'-P-C4' energy: -50.642 flat angles P-C4'-P energy: -30.621 tors. eta vs tors. theta energy: -32.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -405.803247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.803247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.803247 (E_RNA) where: Base-Base interactions energy: -212.668 where: short stacking energy: -104.614 Base-Backbone interact. energy: -1.956 local terms energy: -191.178809 where: bonds (distance) C4'-P energy: -49.197 bonds (distance) P-C4' energy: -47.687 flat angles C4'-P-C4' energy: -44.096 flat angles P-C4'-P energy: -31.302 tors. eta vs tors. theta energy: -18.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -216.012453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.012453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.012453 (E_RNA) where: Base-Base interactions energy: -65.887 where: short stacking energy: -60.537 Base-Backbone interact. energy: 0.549 local terms energy: -150.673763 where: bonds (distance) C4'-P energy: -47.778 bonds (distance) P-C4' energy: -53.406 flat angles C4'-P-C4' energy: -29.256 flat angles P-C4'-P energy: -19.004 tors. eta vs tors. theta energy: -1.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -885.342991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.342991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.342991 (E_RNA) where: Base-Base interactions energy: -601.781 where: short stacking energy: -255.289 Base-Backbone interact. energy: -0.924 local terms energy: -282.637485 where: bonds (distance) C4'-P energy: -56.971 bonds (distance) P-C4' energy: -57.922 flat angles C4'-P-C4' energy: -54.984 flat angles P-C4'-P energy: -43.309 tors. eta vs tors. theta energy: -69.451 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: 1 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -816.655745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.655745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.655745 (E_RNA) where: Base-Base interactions energy: -550.232 where: short stacking energy: -246.691 Base-Backbone interact. energy: 1.322 local terms energy: -267.745993 where: bonds (distance) C4'-P energy: -50.697 bonds (distance) P-C4' energy: -52.131 flat angles C4'-P-C4' energy: -55.236 flat angles P-C4'-P energy: -40.700 tors. eta vs tors. theta energy: -68.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -846.200588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.200588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.200588 (E_RNA) where: Base-Base interactions energy: -577.075 where: short stacking energy: -240.130 Base-Backbone interact. energy: -2.008 local terms energy: -267.116749 where: bonds (distance) C4'-P energy: -52.627 bonds (distance) P-C4' energy: -52.272 flat angles C4'-P-C4' energy: -53.977 flat angles P-C4'-P energy: -39.401 tors. eta vs tors. theta energy: -68.839 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: 181 Temperature: 1.050000 Total energy: -779.716088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.716088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.716088 (E_RNA) where: Base-Base interactions energy: -513.128 where: short stacking energy: -227.345 Base-Backbone interact. energy: -1.056 local terms energy: -265.532148 where: bonds (distance) C4'-P energy: -41.084 bonds (distance) P-C4' energy: -54.375 flat angles C4'-P-C4' energy: -57.820 flat angles P-C4'-P energy: -42.341 tors. eta vs tors. theta energy: -69.912 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: 5 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -678.953794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.953794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.953794 (E_RNA) where: Base-Base interactions energy: -435.478 where: short stacking energy: -216.675 Base-Backbone interact. energy: -0.996 local terms energy: -242.480524 where: bonds (distance) C4'-P energy: -49.725 bonds (distance) P-C4' energy: -44.899 flat angles C4'-P-C4' energy: -53.102 flat angles P-C4'-P energy: -37.211 tors. eta vs tors. theta energy: -57.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -643.133690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.133690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.133690 (E_RNA) where: Base-Base interactions energy: -437.003 where: short stacking energy: -191.781 Base-Backbone interact. energy: 2.150 local terms energy: -208.280872 where: bonds (distance) C4'-P energy: -36.885 bonds (distance) P-C4' energy: -44.092 flat angles C4'-P-C4' energy: -48.226 flat angles P-C4'-P energy: -30.088 tors. eta vs tors. theta energy: -48.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -525.382898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.382898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.382898 (E_RNA) where: Base-Base interactions energy: -319.966 where: short stacking energy: -141.850 Base-Backbone interact. energy: -1.752 local terms energy: -203.665059 where: bonds (distance) C4'-P energy: -42.685 bonds (distance) P-C4' energy: -55.501 flat angles C4'-P-C4' energy: -47.199 flat angles P-C4'-P energy: -25.703 tors. eta vs tors. theta energy: -32.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -436.121667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.121667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.121667 (E_RNA) where: Base-Base interactions energy: -271.975 where: short stacking energy: -112.412 Base-Backbone interact. energy: -0.667 local terms energy: -163.479814 where: bonds (distance) C4'-P energy: -46.502 bonds (distance) P-C4' energy: -43.673 flat angles C4'-P-C4' energy: -35.855 flat angles P-C4'-P energy: -27.351 tors. eta vs tors. theta energy: -10.099 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: 4 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -374.251787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.251787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.251787 (E_RNA) where: Base-Base interactions energy: -199.091 where: short stacking energy: -95.019 Base-Backbone interact. energy: 1.843 local terms energy: -177.003778 where: bonds (distance) C4'-P energy: -40.777 bonds (distance) P-C4' energy: -50.035 flat angles C4'-P-C4' energy: -43.003 flat angles P-C4'-P energy: -35.119 tors. eta vs tors. theta energy: -8.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -283.015498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.015498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.015498 (E_RNA) where: Base-Base interactions energy: -135.647 where: short stacking energy: -69.559 Base-Backbone interact. energy: -0.461 local terms energy: -146.907124 where: bonds (distance) C4'-P energy: -45.619 bonds (distance) P-C4' energy: -39.507 flat angles C4'-P-C4' energy: -32.437 flat angles P-C4'-P energy: -22.797 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: 1, replica: 8 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -885.677275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.677275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.677275 (E_RNA) where: Base-Base interactions energy: -608.314 where: short stacking energy: -262.399 Base-Backbone interact. energy: -1.129 local terms energy: -276.233532 where: bonds (distance) C4'-P energy: -52.338 bonds (distance) P-C4' energy: -47.453 flat angles C4'-P-C4' energy: -61.033 flat angles P-C4'-P energy: -39.698 tors. eta vs tors. theta energy: -75.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -826.746712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.746712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.746712 (E_RNA) where: Base-Base interactions energy: -556.534 where: short stacking energy: -267.318 Base-Backbone interact. energy: -0.571 local terms energy: -269.641122 where: bonds (distance) C4'-P energy: -51.950 bonds (distance) P-C4' energy: -48.722 flat angles C4'-P-C4' energy: -57.489 flat angles P-C4'-P energy: -37.624 tors. eta vs tors. theta energy: -73.856 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: 3 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -856.126470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.126470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.126470 (E_RNA) where: Base-Base interactions energy: -596.801 where: short stacking energy: -267.901 Base-Backbone interact. energy: 0.273 local terms energy: -259.597958 where: bonds (distance) C4'-P energy: -49.296 bonds (distance) P-C4' energy: -40.862 flat angles C4'-P-C4' energy: -50.923 flat angles P-C4'-P energy: -37.284 tors. eta vs tors. theta energy: -81.233 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: 6 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -768.876877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.876877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.876877 (E_RNA) where: Base-Base interactions energy: -512.633 where: short stacking energy: -238.533 Base-Backbone interact. energy: -1.093 local terms energy: -255.150623 where: bonds (distance) C4'-P energy: -48.303 bonds (distance) P-C4' energy: -51.420 flat angles C4'-P-C4' energy: -48.218 flat angles P-C4'-P energy: -40.879 tors. eta vs tors. theta energy: -66.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -670.166537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.166537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.166537 (E_RNA) where: Base-Base interactions energy: -450.970 where: short stacking energy: -220.750 Base-Backbone interact. energy: -0.816 local terms energy: -218.381021 where: bonds (distance) C4'-P energy: -40.511 bonds (distance) P-C4' energy: -48.307 flat angles C4'-P-C4' energy: -45.532 flat angles P-C4'-P energy: -25.280 tors. eta vs tors. theta energy: -58.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -665.364612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.364612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.364612 (E_RNA) where: Base-Base interactions energy: -435.189 where: short stacking energy: -203.863 Base-Backbone interact. energy: -0.731 local terms energy: -229.444049 where: bonds (distance) C4'-P energy: -37.668 bonds (distance) P-C4' energy: -37.312 flat angles C4'-P-C4' energy: -51.579 flat angles P-C4'-P energy: -40.391 tors. eta vs tors. theta energy: -62.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -540.688633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.688633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.688633 (E_RNA) where: Base-Base interactions energy: -337.154 where: short stacking energy: -146.175 Base-Backbone interact. energy: -1.230 local terms energy: -202.304728 where: bonds (distance) C4'-P energy: -48.102 bonds (distance) P-C4' energy: -51.042 flat angles C4'-P-C4' energy: -42.294 flat angles P-C4'-P energy: -30.154 tors. eta vs tors. theta energy: -30.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -453.387157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.387157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.387157 (E_RNA) where: Base-Base interactions energy: -276.629 where: short stacking energy: -135.861 Base-Backbone interact. energy: 1.331 local terms energy: -178.088413 where: bonds (distance) C4'-P energy: -38.356 bonds (distance) P-C4' energy: -47.340 flat angles C4'-P-C4' energy: -53.486 flat angles P-C4'-P energy: -17.771 tors. eta vs tors. theta energy: -21.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -381.421508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.421508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.421508 (E_RNA) where: Base-Base interactions energy: -215.441 where: short stacking energy: -108.268 Base-Backbone interact. energy: -0.520 local terms energy: -165.459839 where: bonds (distance) C4'-P energy: -40.213 bonds (distance) P-C4' energy: -37.533 flat angles C4'-P-C4' energy: -38.876 flat angles P-C4'-P energy: -30.082 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: 10, replica: 2 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -296.591935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.591935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.591935 (E_RNA) where: Base-Base interactions energy: -147.213 where: short stacking energy: -71.589 Base-Backbone interact. energy: -0.969 local terms energy: -148.410250 where: bonds (distance) C4'-P energy: -39.819 bonds (distance) P-C4' energy: -46.601 flat angles C4'-P-C4' energy: -35.730 flat angles P-C4'-P energy: -24.360 tors. eta vs tors. theta energy: -1.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -875.979297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.979297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.979297 (E_RNA) where: Base-Base interactions energy: -616.962 where: short stacking energy: -254.024 Base-Backbone interact. energy: -0.477 local terms energy: -258.540480 where: bonds (distance) C4'-P energy: -39.660 bonds (distance) P-C4' energy: -51.686 flat angles C4'-P-C4' energy: -55.183 flat angles P-C4'-P energy: -41.740 tors. eta vs tors. theta energy: -70.272 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: 3 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -846.550816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.550816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.550816 (E_RNA) where: Base-Base interactions energy: -570.217 where: short stacking energy: -241.671 Base-Backbone interact. energy: -1.170 local terms energy: -275.163011 where: bonds (distance) C4'-P energy: -51.687 bonds (distance) P-C4' energy: -60.288 flat angles C4'-P-C4' energy: -51.411 flat angles P-C4'-P energy: -39.982 tors. eta vs tors. theta energy: -71.795 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: 1 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -814.833532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.833532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.833532 (E_RNA) where: Base-Base interactions energy: -565.632 where: short stacking energy: -261.466 Base-Backbone interact. energy: -0.847 local terms energy: -248.354361 where: bonds (distance) C4'-P energy: -41.628 bonds (distance) P-C4' energy: -40.327 flat angles C4'-P-C4' energy: -55.403 flat angles P-C4'-P energy: -37.008 tors. eta vs tors. theta energy: -73.987 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: 6 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -769.741143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.741143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.741143 (E_RNA) where: Base-Base interactions energy: -520.740 where: short stacking energy: -227.986 Base-Backbone interact. energy: -0.358 local terms energy: -248.642877 where: bonds (distance) C4'-P energy: -39.722 bonds (distance) P-C4' energy: -46.694 flat angles C4'-P-C4' energy: -55.339 flat angles P-C4'-P energy: -38.053 tors. eta vs tors. theta energy: -68.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -656.751007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.751007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.751007 (E_RNA) where: Base-Base interactions energy: -433.755 where: short stacking energy: -202.420 Base-Backbone interact. energy: -0.479 local terms energy: -222.516630 where: bonds (distance) C4'-P energy: -43.353 bonds (distance) P-C4' energy: -46.307 flat angles C4'-P-C4' energy: -47.461 flat angles P-C4'-P energy: -26.086 tors. eta vs tors. theta energy: -59.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -649.229943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.229943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.229943 (E_RNA) where: Base-Base interactions energy: -430.939 where: short stacking energy: -191.051 Base-Backbone interact. energy: 1.658 local terms energy: -219.949394 where: bonds (distance) C4'-P energy: -41.671 bonds (distance) P-C4' energy: -41.999 flat angles C4'-P-C4' energy: -56.192 flat angles P-C4'-P energy: -29.037 tors. eta vs tors. theta energy: -51.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -528.787185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.787185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.787185 (E_RNA) where: Base-Base interactions energy: -323.150 where: short stacking energy: -150.470 Base-Backbone interact. energy: -0.823 local terms energy: -204.813575 where: bonds (distance) C4'-P energy: -48.565 bonds (distance) P-C4' energy: -53.453 flat angles C4'-P-C4' energy: -52.230 flat angles P-C4'-P energy: -26.590 tors. eta vs tors. theta energy: -23.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -467.171247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.171247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.171247 (E_RNA) where: Base-Base interactions energy: -283.809 where: short stacking energy: -146.676 Base-Backbone interact. energy: 4.406 local terms energy: -187.768171 where: bonds (distance) C4'-P energy: -38.247 bonds (distance) P-C4' energy: -51.228 flat angles C4'-P-C4' energy: -36.593 flat angles P-C4'-P energy: -33.955 tors. eta vs tors. theta energy: -27.744 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: 4 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -369.826644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.826644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.826644 (E_RNA) where: Base-Base interactions energy: -189.883 where: short stacking energy: -119.156 Base-Backbone interact. energy: 0.099 local terms energy: -180.042615 where: bonds (distance) C4'-P energy: -45.072 bonds (distance) P-C4' energy: -54.462 flat angles C4'-P-C4' energy: -42.599 flat angles P-C4'-P energy: -26.490 tors. eta vs tors. theta energy: -11.418 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: 2 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -270.372954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.372954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.372954 (E_RNA) where: Base-Base interactions energy: -145.927 where: short stacking energy: -83.238 Base-Backbone interact. energy: -1.350 local terms energy: -123.096380 where: bonds (distance) C4'-P energy: -29.444 bonds (distance) P-C4' energy: -32.688 flat angles C4'-P-C4' energy: -33.667 flat angles P-C4'-P energy: -20.474 tors. eta vs tors. theta energy: -6.824 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: 1, replica: 8 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -888.480161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.480161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.480161 (E_RNA) where: Base-Base interactions energy: -615.847 where: short stacking energy: -268.486 Base-Backbone interact. energy: -1.719 local terms energy: -270.913793 where: bonds (distance) C4'-P energy: -55.790 bonds (distance) P-C4' energy: -44.645 flat angles C4'-P-C4' energy: -60.466 flat angles P-C4'-P energy: -36.742 tors. eta vs tors. theta energy: -73.271 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: 3 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -858.111789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.111789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.111789 (E_RNA) where: Base-Base interactions energy: -596.124 where: short stacking energy: -255.906 Base-Backbone interact. energy: -1.240 local terms energy: -260.748086 where: bonds (distance) C4'-P energy: -47.338 bonds (distance) P-C4' energy: -50.026 flat angles C4'-P-C4' energy: -55.582 flat angles P-C4'-P energy: -32.014 tors. eta vs tors. theta energy: -75.789 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: 6 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -804.409329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.409329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.409329 (E_RNA) where: Base-Base interactions energy: -544.809 where: short stacking energy: -238.164 Base-Backbone interact. energy: -0.354 local terms energy: -259.246812 where: bonds (distance) C4'-P energy: -50.377 bonds (distance) P-C4' energy: -40.506 flat angles C4'-P-C4' energy: -49.998 flat angles P-C4'-P energy: -41.605 tors. eta vs tors. theta energy: -76.761 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: 4, replica: 1 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -776.581011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.581011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.581011 (E_RNA) where: Base-Base interactions energy: -527.759 where: short stacking energy: -230.983 Base-Backbone interact. energy: -0.197 local terms energy: -248.625034 where: bonds (distance) C4'-P energy: -52.875 bonds (distance) P-C4' energy: -41.457 flat angles C4'-P-C4' energy: -58.064 flat angles P-C4'-P energy: -33.729 tors. eta vs tors. theta energy: -62.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -685.198596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.198596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.198596 (E_RNA) where: Base-Base interactions energy: -451.507 where: short stacking energy: -209.319 Base-Backbone interact. energy: -3.379 local terms energy: -230.312434 where: bonds (distance) C4'-P energy: -40.123 bonds (distance) P-C4' energy: -49.195 flat angles C4'-P-C4' energy: -41.869 flat angles P-C4'-P energy: -40.975 tors. eta vs tors. theta energy: -58.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -661.478038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.478038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.478038 (E_RNA) where: Base-Base interactions energy: -445.353 where: short stacking energy: -194.757 Base-Backbone interact. energy: -0.119 local terms energy: -216.005769 where: bonds (distance) C4'-P energy: -46.638 bonds (distance) P-C4' energy: -39.608 flat angles C4'-P-C4' energy: -49.413 flat angles P-C4'-P energy: -31.964 tors. eta vs tors. theta energy: -48.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -550.371546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.371546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.371546 (E_RNA) where: Base-Base interactions energy: -347.088 where: short stacking energy: -163.002 Base-Backbone interact. energy: -2.811 local terms energy: -200.472551 where: bonds (distance) C4'-P energy: -41.036 bonds (distance) P-C4' energy: -44.697 flat angles C4'-P-C4' energy: -48.396 flat angles P-C4'-P energy: -32.781 tors. eta vs tors. theta energy: -33.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -495.316931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.316931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.316931 (E_RNA) where: Base-Base interactions energy: -279.335 where: short stacking energy: -135.738 Base-Backbone interact. energy: -1.933 local terms energy: -214.049657 where: bonds (distance) C4'-P energy: -55.106 bonds (distance) P-C4' energy: -45.482 flat angles C4'-P-C4' energy: -49.377 flat angles P-C4'-P energy: -31.258 tors. eta vs tors. theta energy: -32.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -361.579015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.579015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.579015 (E_RNA) where: Base-Base interactions energy: -192.664 where: short stacking energy: -108.579 Base-Backbone interact. energy: 2.272 local terms energy: -171.186985 where: bonds (distance) C4'-P energy: -32.981 bonds (distance) P-C4' energy: -54.394 flat angles C4'-P-C4' energy: -47.427 flat angles P-C4'-P energy: -28.227 tors. eta vs tors. theta energy: -8.158 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: 2 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -242.450338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.450338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.450338 (E_RNA) where: Base-Base interactions energy: -81.097 where: short stacking energy: -76.059 Base-Backbone interact. energy: -0.374 local terms energy: -160.979824 where: bonds (distance) C4'-P energy: -45.743 bonds (distance) P-C4' energy: -44.379 flat angles C4'-P-C4' energy: -37.260 flat angles P-C4'-P energy: -30.200 tors. eta vs tors. theta energy: -3.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -881.822809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.822809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.822809 (E_RNA) where: Base-Base interactions energy: -613.448 where: short stacking energy: -256.580 Base-Backbone interact. energy: -2.008 local terms energy: -266.367701 where: bonds (distance) C4'-P energy: -47.531 bonds (distance) P-C4' energy: -49.704 flat angles C4'-P-C4' energy: -55.685 flat angles P-C4'-P energy: -33.745 tors. eta vs tors. theta energy: -79.703 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: 6 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -828.897531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.897531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.897531 (E_RNA) where: Base-Base interactions energy: -562.338 where: short stacking energy: -253.811 Base-Backbone interact. energy: -0.994 local terms energy: -265.564984 where: bonds (distance) C4'-P energy: -48.581 bonds (distance) P-C4' energy: -44.285 flat angles C4'-P-C4' energy: -55.544 flat angles P-C4'-P energy: -40.741 tors. eta vs tors. theta energy: -76.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -838.793590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.793590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.793590 (E_RNA) where: Base-Base interactions energy: -578.584 where: short stacking energy: -250.642 Base-Backbone interact. energy: -1.084 local terms energy: -259.125622 where: bonds (distance) C4'-P energy: -48.311 bonds (distance) P-C4' energy: -51.941 flat angles C4'-P-C4' energy: -58.089 flat angles P-C4'-P energy: -30.211 tors. eta vs tors. theta energy: -70.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -775.490883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.490883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.490883 (E_RNA) where: Base-Base interactions energy: -530.683 where: short stacking energy: -242.878 Base-Backbone interact. energy: -1.674 local terms energy: -243.134140 where: bonds (distance) C4'-P energy: -36.391 bonds (distance) P-C4' energy: -52.000 flat angles C4'-P-C4' energy: -57.459 flat angles P-C4'-P energy: -30.653 tors. eta vs tors. theta energy: -66.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -669.125429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.125429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.125429 (E_RNA) where: Base-Base interactions energy: -436.793 where: short stacking energy: -186.117 Base-Backbone interact. energy: -1.172 local terms energy: -231.160368 where: bonds (distance) C4'-P energy: -53.837 bonds (distance) P-C4' energy: -40.982 flat angles C4'-P-C4' energy: -46.512 flat angles P-C4'-P energy: -31.094 tors. eta vs tors. theta energy: -58.735 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: 9 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -655.237635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.237635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.237635 (E_RNA) where: Base-Base interactions energy: -429.955 where: short stacking energy: -193.787 Base-Backbone interact. energy: -2.027 local terms energy: -223.255189 where: bonds (distance) C4'-P energy: -41.284 bonds (distance) P-C4' energy: -44.058 flat angles C4'-P-C4' energy: -46.671 flat angles P-C4'-P energy: -37.550 tors. eta vs tors. theta energy: -53.693 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: 7, replica: 7 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -548.907886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.907886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.907886 (E_RNA) where: Base-Base interactions energy: -338.280 where: short stacking energy: -178.091 Base-Backbone interact. energy: -1.576 local terms energy: -209.051773 where: bonds (distance) C4'-P energy: -40.466 bonds (distance) P-C4' energy: -47.629 flat angles C4'-P-C4' energy: -45.762 flat angles P-C4'-P energy: -38.052 tors. eta vs tors. theta energy: -37.142 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: 10 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -461.879889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.879889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.879889 (E_RNA) where: Base-Base interactions energy: -289.338 where: short stacking energy: -131.589 Base-Backbone interact. energy: -0.063 local terms energy: -172.479039 where: bonds (distance) C4'-P energy: -36.907 bonds (distance) P-C4' energy: -40.283 flat angles C4'-P-C4' energy: -53.124 flat angles P-C4'-P energy: -22.451 tors. eta vs tors. theta energy: -19.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -375.779205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.779205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.779205 (E_RNA) where: Base-Base interactions energy: -201.671 where: short stacking energy: -109.086 Base-Backbone interact. energy: -1.095 local terms energy: -173.013926 where: bonds (distance) C4'-P energy: -50.468 bonds (distance) P-C4' energy: -45.662 flat angles C4'-P-C4' energy: -43.499 flat angles P-C4'-P energy: -23.321 tors. eta vs tors. theta energy: -10.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -216.320315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.320315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.320315 (E_RNA) where: Base-Base interactions energy: -70.301 where: short stacking energy: -63.650 Base-Backbone interact. energy: 2.813 local terms energy: -148.832282 where: bonds (distance) C4'-P energy: -47.121 bonds (distance) P-C4' energy: -48.213 flat angles C4'-P-C4' energy: -41.927 flat angles P-C4'-P energy: -21.318 tors. eta vs tors. theta energy: 9.748 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: 1, replica: 8 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -878.311392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.311392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.311392 (E_RNA) where: Base-Base interactions energy: -611.382 where: short stacking energy: -252.284 Base-Backbone interact. energy: -1.414 local terms energy: -265.515409 where: bonds (distance) C4'-P energy: -48.435 bonds (distance) P-C4' energy: -53.436 flat angles C4'-P-C4' energy: -51.627 flat angles P-C4'-P energy: -38.219 tors. eta vs tors. theta energy: -73.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -810.588906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.588906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.588906 (E_RNA) where: Base-Base interactions energy: -555.837 where: short stacking energy: -247.923 Base-Backbone interact. energy: -0.258 local terms energy: -254.493425 where: bonds (distance) C4'-P energy: -45.742 bonds (distance) P-C4' energy: -52.769 flat angles C4'-P-C4' energy: -56.928 flat angles P-C4'-P energy: -32.302 tors. eta vs tors. theta energy: -66.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -860.881255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.881255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.881255 (E_RNA) where: Base-Base interactions energy: -603.024 where: short stacking energy: -254.518 Base-Backbone interact. energy: -0.773 local terms energy: -257.083903 where: bonds (distance) C4'-P energy: -45.297 bonds (distance) P-C4' energy: -52.650 flat angles C4'-P-C4' energy: -51.789 flat angles P-C4'-P energy: -38.573 tors. eta vs tors. theta energy: -68.775 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: 1 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -784.638420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.638420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.638420 (E_RNA) where: Base-Base interactions energy: -540.409 where: short stacking energy: -242.337 Base-Backbone interact. energy: -1.218 local terms energy: -243.011260 where: bonds (distance) C4'-P energy: -44.770 bonds (distance) P-C4' energy: -44.473 flat angles C4'-P-C4' energy: -51.195 flat angles P-C4'-P energy: -37.233 tors. eta vs tors. theta energy: -65.341 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: 5, replica: 9 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -625.364238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.364238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.364238 (E_RNA) where: Base-Base interactions energy: -412.375 where: short stacking energy: -170.188 Base-Backbone interact. energy: 0.202 local terms energy: -213.191337 where: bonds (distance) C4'-P energy: -47.474 bonds (distance) P-C4' energy: -43.135 flat angles C4'-P-C4' energy: -46.254 flat angles P-C4'-P energy: -35.036 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: 6, replica: 5 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -661.070002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.070002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.070002 (E_RNA) where: Base-Base interactions energy: -441.614 where: short stacking energy: -186.390 Base-Backbone interact. energy: -1.121 local terms energy: -218.334840 where: bonds (distance) C4'-P energy: -42.558 bonds (distance) P-C4' energy: -49.054 flat angles C4'-P-C4' energy: -47.312 flat angles P-C4'-P energy: -28.422 tors. eta vs tors. theta energy: -50.989 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: 10 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -569.933882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.933882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.933882 (E_RNA) where: Base-Base interactions energy: -364.954 where: short stacking energy: -162.972 Base-Backbone interact. energy: 3.317 local terms energy: -208.297277 where: bonds (distance) C4'-P energy: -41.292 bonds (distance) P-C4' energy: -48.281 flat angles C4'-P-C4' energy: -54.522 flat angles P-C4'-P energy: -32.418 tors. eta vs tors. theta energy: -31.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -514.638312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.638312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.638312 (E_RNA) where: Base-Base interactions energy: -314.413 where: short stacking energy: -153.903 Base-Backbone interact. energy: 0.452 local terms energy: -200.676902 where: bonds (distance) C4'-P energy: -44.438 bonds (distance) P-C4' energy: -49.115 flat angles C4'-P-C4' energy: -40.949 flat angles P-C4'-P energy: -28.274 tors. eta vs tors. theta energy: -37.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -391.888261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.888261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.888261 (E_RNA) where: Base-Base interactions energy: -231.966 where: short stacking energy: -128.183 Base-Backbone interact. energy: -2.009 local terms energy: -157.913203 where: bonds (distance) C4'-P energy: -36.367 bonds (distance) P-C4' energy: -45.633 flat angles C4'-P-C4' energy: -40.317 flat angles P-C4'-P energy: -22.687 tors. eta vs tors. theta energy: -12.909 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: 2 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -218.849561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.849561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.849561 (E_RNA) where: Base-Base interactions energy: -87.051 where: short stacking energy: -68.144 Base-Backbone interact. energy: 0.954 local terms energy: -132.752931 where: bonds (distance) C4'-P energy: -42.779 bonds (distance) P-C4' energy: -44.396 flat angles C4'-P-C4' energy: -38.863 flat angles P-C4'-P energy: -13.483 tors. eta vs tors. theta energy: 6.768 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: 8 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -892.730675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.730675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.730675 (E_RNA) where: Base-Base interactions energy: -595.188 where: short stacking energy: -258.296 Base-Backbone interact. energy: -1.224 local terms energy: -296.318602 where: bonds (distance) C4'-P energy: -55.087 bonds (distance) P-C4' energy: -53.849 flat angles C4'-P-C4' energy: -59.942 flat angles P-C4'-P energy: -47.108 tors. eta vs tors. theta energy: -80.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -882.387833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.387833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.387833 (E_RNA) where: Base-Base interactions energy: -597.625 where: short stacking energy: -266.950 Base-Backbone interact. energy: -1.451 local terms energy: -283.312034 where: bonds (distance) C4'-P energy: -51.708 bonds (distance) P-C4' energy: -58.168 flat angles C4'-P-C4' energy: -60.293 flat angles P-C4'-P energy: -36.717 tors. eta vs tors. theta energy: -76.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -787.534524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.534524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.534524 (E_RNA) where: Base-Base interactions energy: -523.530 where: short stacking energy: -240.723 Base-Backbone interact. energy: -0.654 local terms energy: -263.350546 where: bonds (distance) C4'-P energy: -42.923 bonds (distance) P-C4' energy: -54.456 flat angles C4'-P-C4' energy: -56.059 flat angles P-C4'-P energy: -35.226 tors. eta vs tors. theta energy: -74.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -768.829411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.829411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.829411 (E_RNA) where: Base-Base interactions energy: -528.096 where: short stacking energy: -213.157 Base-Backbone interact. energy: -0.222 local terms energy: -240.511413 where: bonds (distance) C4'-P energy: -51.040 bonds (distance) P-C4' energy: -44.548 flat angles C4'-P-C4' energy: -47.570 flat angles P-C4'-P energy: -37.534 tors. eta vs tors. theta energy: -59.820 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: 9 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -661.064764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.064764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.064764 (E_RNA) where: Base-Base interactions energy: -435.646 where: short stacking energy: -195.645 Base-Backbone interact. energy: 1.177 local terms energy: -226.596411 where: bonds (distance) C4'-P energy: -39.692 bonds (distance) P-C4' energy: -52.252 flat angles C4'-P-C4' energy: -51.614 flat angles P-C4'-P energy: -35.003 tors. eta vs tors. theta energy: -48.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -667.212203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.212203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.212203 (E_RNA) where: Base-Base interactions energy: -441.816 where: short stacking energy: -180.929 Base-Backbone interact. energy: -1.216 local terms energy: -224.180233 where: bonds (distance) C4'-P energy: -51.252 bonds (distance) P-C4' energy: -41.476 flat angles C4'-P-C4' energy: -47.854 flat angles P-C4'-P energy: -35.492 tors. eta vs tors. theta energy: -48.107 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: 187 Temperature: 1.200000 Total energy: -509.350332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.350332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.350332 (E_RNA) where: Base-Base interactions energy: -326.395 where: short stacking energy: -150.333 Base-Backbone interact. energy: 1.523 local terms energy: -184.477766 where: bonds (distance) C4'-P energy: -42.750 bonds (distance) P-C4' energy: -33.424 flat angles C4'-P-C4' energy: -47.584 flat angles P-C4'-P energy: -29.424 tors. eta vs tors. theta energy: -31.296 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: 4 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -414.084908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.084908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.084908 (E_RNA) where: Base-Base interactions energy: -242.860 where: short stacking energy: -104.534 Base-Backbone interact. energy: 6.277 local terms energy: -177.501649 where: bonds (distance) C4'-P energy: -36.017 bonds (distance) P-C4' energy: -44.452 flat angles C4'-P-C4' energy: -46.678 flat angles P-C4'-P energy: -37.002 tors. eta vs tors. theta energy: -13.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -508.691610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.691610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.691610 (E_RNA) where: Base-Base interactions energy: -317.027 where: short stacking energy: -147.067 Base-Backbone interact. energy: 1.799 local terms energy: -193.463008 where: bonds (distance) C4'-P energy: -44.852 bonds (distance) P-C4' energy: -46.780 flat angles C4'-P-C4' energy: -46.019 flat angles P-C4'-P energy: -30.404 tors. eta vs tors. theta energy: -25.408 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: 2 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -222.973911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.973911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.973911 (E_RNA) where: Base-Base interactions energy: -91.391 where: short stacking energy: -83.016 Base-Backbone interact. energy: 2.617 local terms energy: -134.199927 where: bonds (distance) C4'-P energy: -45.753 bonds (distance) P-C4' energy: -52.058 flat angles C4'-P-C4' energy: -30.272 flat angles P-C4'-P energy: -11.342 tors. eta vs tors. theta energy: 5.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -899.909920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.909920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.909920 (E_RNA) where: Base-Base interactions energy: -626.316 where: short stacking energy: -261.544 Base-Backbone interact. energy: -1.917 local terms energy: -271.676522 where: bonds (distance) C4'-P energy: -53.437 bonds (distance) P-C4' energy: -51.222 flat angles C4'-P-C4' energy: -58.613 flat angles P-C4'-P energy: -36.923 tors. eta vs tors. theta energy: -71.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -878.307658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.307658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.307658 (E_RNA) where: Base-Base interactions energy: -598.660 where: short stacking energy: -267.563 Base-Backbone interact. energy: -1.179 local terms energy: -278.468596 where: bonds (distance) C4'-P energy: -54.124 bonds (distance) P-C4' energy: -47.975 flat angles C4'-P-C4' energy: -58.525 flat angles P-C4'-P energy: -41.779 tors. eta vs tors. theta energy: -76.066 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: 6 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -793.503891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.503891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.503891 (E_RNA) where: Base-Base interactions energy: -535.552 where: short stacking energy: -239.455 Base-Backbone interact. energy: -0.751 local terms energy: -257.200836 where: bonds (distance) C4'-P energy: -41.268 bonds (distance) P-C4' energy: -53.014 flat angles C4'-P-C4' energy: -58.922 flat angles P-C4'-P energy: -35.861 tors. eta vs tors. theta energy: -68.135 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: 1 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -764.748108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.748108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.748108 (E_RNA) where: Base-Base interactions energy: -530.308 where: short stacking energy: -218.589 Base-Backbone interact. energy: -0.382 local terms energy: -234.057707 where: bonds (distance) C4'-P energy: -49.843 bonds (distance) P-C4' energy: -36.145 flat angles C4'-P-C4' energy: -57.538 flat angles P-C4'-P energy: -31.263 tors. eta vs tors. theta energy: -59.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -686.238438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.238438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.238438 (E_RNA) where: Base-Base interactions energy: -463.277 where: short stacking energy: -221.470 Base-Backbone interact. energy: -0.663 local terms energy: -222.297858 where: bonds (distance) C4'-P energy: -36.343 bonds (distance) P-C4' energy: -48.188 flat angles C4'-P-C4' energy: -51.141 flat angles P-C4'-P energy: -23.058 tors. eta vs tors. theta energy: -63.568 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: 9 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -620.227436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.227436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.227436 (E_RNA) where: Base-Base interactions energy: -412.720 where: short stacking energy: -167.754 Base-Backbone interact. energy: -0.493 local terms energy: -207.015156 where: bonds (distance) C4'-P energy: -44.517 bonds (distance) P-C4' energy: -54.876 flat angles C4'-P-C4' energy: -40.115 flat angles P-C4'-P energy: -22.915 tors. eta vs tors. theta energy: -44.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -479.239790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.239790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.239790 (E_RNA) where: Base-Base interactions energy: -291.738 where: short stacking energy: -138.813 Base-Backbone interact. energy: 3.230 local terms energy: -190.732296 where: bonds (distance) C4'-P energy: -38.325 bonds (distance) P-C4' energy: -51.904 flat angles C4'-P-C4' energy: -44.875 flat angles P-C4'-P energy: -31.196 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: 8, replica: 4 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -411.623399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.623399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.623399 (E_RNA) where: Base-Base interactions energy: -244.482 where: short stacking energy: -116.172 Base-Backbone interact. energy: -0.739 local terms energy: -166.401610 where: bonds (distance) C4'-P energy: -47.519 bonds (distance) P-C4' energy: -37.826 flat angles C4'-P-C4' energy: -45.233 flat angles P-C4'-P energy: -24.790 tors. eta vs tors. theta energy: -11.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -481.716133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.716133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.716133 (E_RNA) where: Base-Base interactions energy: -296.184 where: short stacking energy: -131.388 Base-Backbone interact. energy: 2.620 local terms energy: -188.151689 where: bonds (distance) C4'-P energy: -38.449 bonds (distance) P-C4' energy: -43.445 flat angles C4'-P-C4' energy: -46.840 flat angles P-C4'-P energy: -32.243 tors. eta vs tors. theta energy: -27.175 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: 2 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -232.558053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.558053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.558053 (E_RNA) where: Base-Base interactions energy: -72.564 where: short stacking energy: -67.600 Base-Backbone interact. energy: -0.678 local terms energy: -159.316092 where: bonds (distance) C4'-P energy: -41.701 bonds (distance) P-C4' energy: -48.194 flat angles C4'-P-C4' energy: -43.632 flat angles P-C4'-P energy: -18.384 tors. eta vs tors. theta energy: -7.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -901.797050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.797050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.797050 (E_RNA) where: Base-Base interactions energy: -617.325 where: short stacking energy: -263.873 Base-Backbone interact. energy: -0.898 local terms energy: -283.574107 where: bonds (distance) C4'-P energy: -54.524 bonds (distance) P-C4' energy: -55.256 flat angles C4'-P-C4' energy: -57.347 flat angles P-C4'-P energy: -42.835 tors. eta vs tors. theta energy: -73.613 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: 3 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -868.086532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.086532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.086532 (E_RNA) where: Base-Base interactions energy: -597.683 where: short stacking energy: -259.998 Base-Backbone interact. energy: 0.017 local terms energy: -270.420045 where: bonds (distance) C4'-P energy: -54.142 bonds (distance) P-C4' energy: -45.565 flat angles C4'-P-C4' energy: -49.931 flat angles P-C4'-P energy: -44.865 tors. eta vs tors. theta energy: -75.918 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: 6 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -807.166320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.166320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.166320 (E_RNA) where: Base-Base interactions energy: -542.067 where: short stacking energy: -234.384 Base-Backbone interact. energy: 0.001 local terms energy: -265.100649 where: bonds (distance) C4'-P energy: -49.999 bonds (distance) P-C4' energy: -47.732 flat angles C4'-P-C4' energy: -58.546 flat angles P-C4'-P energy: -37.343 tors. eta vs tors. theta energy: -71.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -754.862573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.862573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.862573 (E_RNA) where: Base-Base interactions energy: -506.931 where: short stacking energy: -228.502 Base-Backbone interact. energy: -0.184 local terms energy: -247.748379 where: bonds (distance) C4'-P energy: -43.755 bonds (distance) P-C4' energy: -52.238 flat angles C4'-P-C4' energy: -53.349 flat angles P-C4'-P energy: -34.972 tors. eta vs tors. theta energy: -63.435 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: 5, replica: 5 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -725.337936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.337936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.337936 (E_RNA) where: Base-Base interactions energy: -480.491 where: short stacking energy: -233.589 Base-Backbone interact. energy: 0.077 local terms energy: -244.924546 where: bonds (distance) C4'-P energy: -50.457 bonds (distance) P-C4' energy: -50.820 flat angles C4'-P-C4' energy: -47.611 flat angles P-C4'-P energy: -30.191 tors. eta vs tors. theta energy: -65.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -673.518449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.518449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.518449 (E_RNA) where: Base-Base interactions energy: -454.327 where: short stacking energy: -215.434 Base-Backbone interact. energy: -0.839 local terms energy: -218.352487 where: bonds (distance) C4'-P energy: -48.056 bonds (distance) P-C4' energy: -33.718 flat angles C4'-P-C4' energy: -43.713 flat angles P-C4'-P energy: -36.902 tors. eta vs tors. theta energy: -55.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -481.011532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.011532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.011532 (E_RNA) where: Base-Base interactions energy: -295.204 where: short stacking energy: -136.033 Base-Backbone interact. energy: 0.459 local terms energy: -186.266587 where: bonds (distance) C4'-P energy: -22.643 bonds (distance) P-C4' energy: -43.909 flat angles C4'-P-C4' energy: -48.223 flat angles P-C4'-P energy: -36.903 tors. eta vs tors. theta energy: -34.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -534.285787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.285787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.285787 (E_RNA) where: Base-Base interactions energy: -348.001 where: short stacking energy: -156.631 Base-Backbone interact. energy: -0.689 local terms energy: -185.595544 where: bonds (distance) C4'-P energy: -46.152 bonds (distance) P-C4' energy: -39.356 flat angles C4'-P-C4' energy: -35.975 flat angles P-C4'-P energy: -25.574 tors. eta vs tors. theta energy: -38.539 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: 9, replica: 4 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -373.458768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.458768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.458768 (E_RNA) where: Base-Base interactions energy: -215.186 where: short stacking energy: -98.043 Base-Backbone interact. energy: 5.150 local terms energy: -163.422378 where: bonds (distance) C4'-P energy: -47.630 bonds (distance) P-C4' energy: -35.919 flat angles C4'-P-C4' energy: -39.468 flat angles P-C4'-P energy: -38.206 tors. eta vs tors. theta energy: -2.200 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: 2 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -212.556148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.556148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.556148 (E_RNA) where: Base-Base interactions energy: -74.953 where: short stacking energy: -66.847 Base-Backbone interact. energy: -0.236 local terms energy: -137.367341 where: bonds (distance) C4'-P energy: -41.722 bonds (distance) P-C4' energy: -43.779 flat angles C4'-P-C4' energy: -40.734 flat angles P-C4'-P energy: -17.164 tors. eta vs tors. theta energy: 6.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -890.432576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.432576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.432576 (E_RNA) where: Base-Base interactions energy: -610.481 where: short stacking energy: -270.601 Base-Backbone interact. energy: -0.416 local terms energy: -279.534990 where: bonds (distance) C4'-P energy: -47.600 bonds (distance) P-C4' energy: -51.646 flat angles C4'-P-C4' energy: -63.258 flat angles P-C4'-P energy: -39.274 tors. eta vs tors. theta energy: -77.757 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: 3 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -865.415879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.415879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.415879 (E_RNA) where: Base-Base interactions energy: -599.821 where: short stacking energy: -255.496 Base-Backbone interact. energy: -0.547 local terms energy: -265.047265 where: bonds (distance) C4'-P energy: -51.279 bonds (distance) P-C4' energy: -50.376 flat angles C4'-P-C4' energy: -57.535 flat angles P-C4'-P energy: -37.018 tors. eta vs tors. theta energy: -68.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -784.443639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.443639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.443639 (E_RNA) where: Base-Base interactions energy: -532.665 where: short stacking energy: -225.551 Base-Backbone interact. energy: -1.318 local terms energy: -250.460511 where: bonds (distance) C4'-P energy: -44.197 bonds (distance) P-C4' energy: -54.762 flat angles C4'-P-C4' energy: -57.605 flat angles P-C4'-P energy: -34.781 tors. eta vs tors. theta energy: -59.115 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: 190 Temperature: 1.050000 Total energy: -793.504085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.504085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.504085 (E_RNA) where: Base-Base interactions energy: -544.974 where: short stacking energy: -235.620 Base-Backbone interact. energy: -0.934 local terms energy: -247.595791 where: bonds (distance) C4'-P energy: -44.793 bonds (distance) P-C4' energy: -45.354 flat angles C4'-P-C4' energy: -50.070 flat angles P-C4'-P energy: -33.450 tors. eta vs tors. theta energy: -73.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -740.297565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.297565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.297565 (E_RNA) where: Base-Base interactions energy: -486.545 where: short stacking energy: -232.534 Base-Backbone interact. energy: -1.180 local terms energy: -252.572519 where: bonds (distance) C4'-P energy: -37.539 bonds (distance) P-C4' energy: -49.491 flat angles C4'-P-C4' energy: -59.556 flat angles P-C4'-P energy: -36.460 tors. eta vs tors. theta energy: -69.528 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: 6, replica: 9 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -671.911115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.911115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.911115 (E_RNA) where: Base-Base interactions energy: -452.668 where: short stacking energy: -209.454 Base-Backbone interact. energy: -0.108 local terms energy: -219.134679 where: bonds (distance) C4'-P energy: -35.258 bonds (distance) P-C4' energy: -43.050 flat angles C4'-P-C4' energy: -48.606 flat angles P-C4'-P energy: -27.572 tors. eta vs tors. theta energy: -64.648 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: 7 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -526.510715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.510715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.510715 (E_RNA) where: Base-Base interactions energy: -330.946 where: short stacking energy: -157.419 Base-Backbone interact. energy: -0.696 local terms energy: -194.869285 where: bonds (distance) C4'-P energy: -46.581 bonds (distance) P-C4' energy: -37.813 flat angles C4'-P-C4' energy: -48.062 flat angles P-C4'-P energy: -23.698 tors. eta vs tors. theta energy: -38.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -447.145500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.145500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.145500 (E_RNA) where: Base-Base interactions energy: -274.318 where: short stacking energy: -145.173 Base-Backbone interact. energy: -0.991 local terms energy: -171.836368 where: bonds (distance) C4'-P energy: -32.240 bonds (distance) P-C4' energy: -47.684 flat angles C4'-P-C4' energy: -37.639 flat angles P-C4'-P energy: -28.598 tors. eta vs tors. theta energy: -25.675 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: 4 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -384.615180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.615180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.615180 (E_RNA) where: Base-Base interactions energy: -223.576 where: short stacking energy: -111.305 Base-Backbone interact. energy: 0.353 local terms energy: -161.392008 where: bonds (distance) C4'-P energy: -34.846 bonds (distance) P-C4' energy: -40.682 flat angles C4'-P-C4' energy: -41.243 flat angles P-C4'-P energy: -26.488 tors. eta vs tors. theta energy: -18.134 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: 2 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -221.223294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.223294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.223294 (E_RNA) where: Base-Base interactions energy: -83.682 where: short stacking energy: -63.173 Base-Backbone interact. energy: 0.389 local terms energy: -137.929863 where: bonds (distance) C4'-P energy: -37.154 bonds (distance) P-C4' energy: -49.744 flat angles C4'-P-C4' energy: -34.610 flat angles P-C4'-P energy: -14.211 tors. eta vs tors. theta energy: -2.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -885.039240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.039240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.039240 (E_RNA) where: Base-Base interactions energy: -622.395 where: short stacking energy: -271.394 Base-Backbone interact. energy: 1.050 local terms energy: -263.694942 where: bonds (distance) C4'-P energy: -40.822 bonds (distance) P-C4' energy: -56.118 flat angles C4'-P-C4' energy: -58.401 flat angles P-C4'-P energy: -36.858 tors. eta vs tors. theta energy: -71.495 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: 3 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -895.512758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.512758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.512758 (E_RNA) where: Base-Base interactions energy: -617.025 where: short stacking energy: -271.941 Base-Backbone interact. energy: -1.484 local terms energy: -277.003418 where: bonds (distance) C4'-P energy: -46.725 bonds (distance) P-C4' energy: -48.619 flat angles C4'-P-C4' energy: -59.883 flat angles P-C4'-P energy: -44.509 tors. eta vs tors. theta energy: -77.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -781.337346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.337346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.337346 (E_RNA) where: Base-Base interactions energy: -521.031 where: short stacking energy: -237.043 Base-Backbone interact. energy: -0.438 local terms energy: -259.868507 where: bonds (distance) C4'-P energy: -49.877 bonds (distance) P-C4' energy: -54.949 flat angles C4'-P-C4' energy: -52.535 flat angles P-C4'-P energy: -34.214 tors. eta vs tors. theta energy: -68.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -773.207234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.207234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.207234 (E_RNA) where: Base-Base interactions energy: -519.208 where: short stacking energy: -239.567 Base-Backbone interact. energy: -0.675 local terms energy: -253.323805 where: bonds (distance) C4'-P energy: -42.722 bonds (distance) P-C4' energy: -47.021 flat angles C4'-P-C4' energy: -51.914 flat angles P-C4'-P energy: -37.502 tors. eta vs tors. theta energy: -74.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -726.381870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.381870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.381870 (E_RNA) where: Base-Base interactions energy: -487.856 where: short stacking energy: -243.725 Base-Backbone interact. energy: 0.141 local terms energy: -238.667739 where: bonds (distance) C4'-P energy: -42.287 bonds (distance) P-C4' energy: -44.423 flat angles C4'-P-C4' energy: -53.854 flat angles P-C4'-P energy: -33.565 tors. eta vs tors. theta energy: -64.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -626.896934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.896934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.896934 (E_RNA) where: Base-Base interactions energy: -420.420 where: short stacking energy: -198.182 Base-Backbone interact. energy: -0.744 local terms energy: -205.733339 where: bonds (distance) C4'-P energy: -45.676 bonds (distance) P-C4' energy: -50.189 flat angles C4'-P-C4' energy: -37.621 flat angles P-C4'-P energy: -22.775 tors. eta vs tors. theta energy: -49.473 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: 7 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -543.825125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.825125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.825125 (E_RNA) where: Base-Base interactions energy: -330.155 where: short stacking energy: -155.187 Base-Backbone interact. energy: -1.103 local terms energy: -212.567282 where: bonds (distance) C4'-P energy: -43.145 bonds (distance) P-C4' energy: -42.068 flat angles C4'-P-C4' energy: -54.365 flat angles P-C4'-P energy: -32.890 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: 8, replica: 10 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -486.067659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.067659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.067659 (E_RNA) where: Base-Base interactions energy: -289.263 where: short stacking energy: -134.734 Base-Backbone interact. energy: -0.545 local terms energy: -196.259973 where: bonds (distance) C4'-P energy: -34.579 bonds (distance) P-C4' energy: -56.805 flat angles C4'-P-C4' energy: -42.016 flat angles P-C4'-P energy: -32.390 tors. eta vs tors. theta energy: -30.471 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: 4 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -372.754143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.754143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.754143 (E_RNA) where: Base-Base interactions energy: -201.677 where: short stacking energy: -120.233 Base-Backbone interact. energy: 1.112 local terms energy: -172.189428 where: bonds (distance) C4'-P energy: -37.766 bonds (distance) P-C4' energy: -48.853 flat angles C4'-P-C4' energy: -45.034 flat angles P-C4'-P energy: -23.001 tors. eta vs tors. theta energy: -17.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -222.181440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.181440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.181440 (E_RNA) where: Base-Base interactions energy: -70.415 where: short stacking energy: -56.227 Base-Backbone interact. energy: 4.516 local terms energy: -156.282406 where: bonds (distance) C4'-P energy: -49.540 bonds (distance) P-C4' energy: -38.487 flat angles C4'-P-C4' energy: -37.363 flat angles P-C4'-P energy: -24.381 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: 1, replica: 8 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -884.483643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.483643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.483643 (E_RNA) where: Base-Base interactions energy: -604.494 where: short stacking energy: -258.511 Base-Backbone interact. energy: -0.665 local terms energy: -279.324092 where: bonds (distance) C4'-P energy: -54.596 bonds (distance) P-C4' energy: -53.234 flat angles C4'-P-C4' energy: -57.661 flat angles P-C4'-P energy: -38.760 tors. eta vs tors. theta energy: -75.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -873.157454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.157454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.157454 (E_RNA) where: Base-Base interactions energy: -600.284 where: short stacking energy: -273.820 Base-Backbone interact. energy: 0.326 local terms energy: -273.199369 where: bonds (distance) C4'-P energy: -48.095 bonds (distance) P-C4' energy: -46.972 flat angles C4'-P-C4' energy: -59.024 flat angles P-C4'-P energy: -41.291 tors. eta vs tors. theta energy: -77.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -777.038013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.038013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.038013 (E_RNA) where: Base-Base interactions energy: -509.475 where: short stacking energy: -228.283 Base-Backbone interact. energy: 0.204 local terms energy: -267.766528 where: bonds (distance) C4'-P energy: -49.780 bonds (distance) P-C4' energy: -55.560 flat angles C4'-P-C4' energy: -54.266 flat angles P-C4'-P energy: -44.479 tors. eta vs tors. theta energy: -63.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -758.190932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.190932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.190932 (E_RNA) where: Base-Base interactions energy: -503.047 where: short stacking energy: -233.137 Base-Backbone interact. energy: -0.334 local terms energy: -254.810428 where: bonds (distance) C4'-P energy: -45.910 bonds (distance) P-C4' energy: -54.268 flat angles C4'-P-C4' energy: -47.607 flat angles P-C4'-P energy: -37.633 tors. eta vs tors. theta energy: -69.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -757.449316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.449316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.449316 (E_RNA) where: Base-Base interactions energy: -510.153 where: short stacking energy: -254.437 Base-Backbone interact. energy: -1.343 local terms energy: -245.953142 where: bonds (distance) C4'-P energy: -41.529 bonds (distance) P-C4' energy: -42.006 flat angles C4'-P-C4' energy: -52.507 flat angles P-C4'-P energy: -33.656 tors. eta vs tors. theta energy: -76.255 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: 6, replica: 9 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -639.017034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.017034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.017034 (E_RNA) where: Base-Base interactions energy: -431.108 where: short stacking energy: -183.841 Base-Backbone interact. energy: 0.911 local terms energy: -208.819170 where: bonds (distance) C4'-P energy: -38.249 bonds (distance) P-C4' energy: -44.352 flat angles C4'-P-C4' energy: -47.035 flat angles P-C4'-P energy: -28.118 tors. eta vs tors. theta energy: -51.065 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: 7 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -529.510660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.510660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.510660 (E_RNA) where: Base-Base interactions energy: -320.652 where: short stacking energy: -142.773 Base-Backbone interact. energy: -0.334 local terms energy: -208.524896 where: bonds (distance) C4'-P energy: -43.665 bonds (distance) P-C4' energy: -46.635 flat angles C4'-P-C4' energy: -47.754 flat angles P-C4'-P energy: -29.739 tors. eta vs tors. theta energy: -40.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -490.004459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.004459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.004459 (E_RNA) where: Base-Base interactions energy: -317.077 where: short stacking energy: -136.746 Base-Backbone interact. energy: -0.465 local terms energy: -172.462410 where: bonds (distance) C4'-P energy: -38.947 bonds (distance) P-C4' energy: -48.235 flat angles C4'-P-C4' energy: -46.508 flat angles P-C4'-P energy: -17.346 tors. eta vs tors. theta energy: -21.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -337.708700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.708700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.708700 (E_RNA) where: Base-Base interactions energy: -182.088 where: short stacking energy: -105.855 Base-Backbone interact. energy: 2.425 local terms energy: -158.045676 where: bonds (distance) C4'-P energy: -39.958 bonds (distance) P-C4' energy: -44.522 flat angles C4'-P-C4' energy: -40.178 flat angles P-C4'-P energy: -30.451 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: 10, replica: 2 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -223.726163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.726163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.726163 (E_RNA) where: Base-Base interactions energy: -80.426 where: short stacking energy: -71.305 Base-Backbone interact. energy: 2.092 local terms energy: -145.391675 where: bonds (distance) C4'-P energy: -41.516 bonds (distance) P-C4' energy: -44.044 flat angles C4'-P-C4' energy: -32.243 flat angles P-C4'-P energy: -34.786 tors. eta vs tors. theta energy: 7.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -888.657439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.657439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.657439 (E_RNA) where: Base-Base interactions energy: -607.936 where: short stacking energy: -263.627 Base-Backbone interact. energy: -3.839 local terms energy: -276.881888 where: bonds (distance) C4'-P energy: -41.774 bonds (distance) P-C4' energy: -57.850 flat angles C4'-P-C4' energy: -56.876 flat angles P-C4'-P energy: -46.682 tors. eta vs tors. theta energy: -73.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -860.126655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.126655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.126655 (E_RNA) where: Base-Base interactions energy: -601.321 where: short stacking energy: -260.589 Base-Backbone interact. energy: -0.338 local terms energy: -258.468329 where: bonds (distance) C4'-P energy: -44.248 bonds (distance) P-C4' energy: -53.697 flat angles C4'-P-C4' energy: -49.902 flat angles P-C4'-P energy: -35.527 tors. eta vs tors. theta energy: -75.095 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: 3, replica: 1 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -787.150564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.150564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.150564 (E_RNA) where: Base-Base interactions energy: -543.651 where: short stacking energy: -233.589 Base-Backbone interact. energy: -0.273 local terms energy: -243.226779 where: bonds (distance) C4'-P energy: -55.638 bonds (distance) P-C4' energy: -46.780 flat angles C4'-P-C4' energy: -53.085 flat angles P-C4'-P energy: -24.172 tors. eta vs tors. theta energy: -63.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -775.136595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.136595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.136595 (E_RNA) where: Base-Base interactions energy: -510.903 where: short stacking energy: -246.796 Base-Backbone interact. energy: -0.253 local terms energy: -263.980393 where: bonds (distance) C4'-P energy: -48.188 bonds (distance) P-C4' energy: -52.343 flat angles C4'-P-C4' energy: -51.054 flat angles P-C4'-P energy: -38.790 tors. eta vs tors. theta energy: -73.604 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: 6 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -720.436769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.436769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.436769 (E_RNA) where: Base-Base interactions energy: -483.105 where: short stacking energy: -224.527 Base-Backbone interact. energy: -3.146 local terms energy: -234.185945 where: bonds (distance) C4'-P energy: -45.604 bonds (distance) P-C4' energy: -44.630 flat angles C4'-P-C4' energy: -46.677 flat angles P-C4'-P energy: -35.043 tors. eta vs tors. theta energy: -62.232 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: 9 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -643.635952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.635952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.635952 (E_RNA) where: Base-Base interactions energy: -407.212 where: short stacking energy: -195.803 Base-Backbone interact. energy: -1.387 local terms energy: -235.037220 where: bonds (distance) C4'-P energy: -42.960 bonds (distance) P-C4' energy: -50.552 flat angles C4'-P-C4' energy: -53.344 flat angles P-C4'-P energy: -31.576 tors. eta vs tors. theta energy: -56.606 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: 7 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -530.767370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.767370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.767370 (E_RNA) where: Base-Base interactions energy: -337.805 where: short stacking energy: -140.962 Base-Backbone interact. energy: -1.128 local terms energy: -191.835131 where: bonds (distance) C4'-P energy: -41.400 bonds (distance) P-C4' energy: -51.370 flat angles C4'-P-C4' energy: -36.863 flat angles P-C4'-P energy: -34.177 tors. eta vs tors. theta energy: -28.025 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: 10 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -489.187510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.187510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.187510 (E_RNA) where: Base-Base interactions energy: -298.424 where: short stacking energy: -149.423 Base-Backbone interact. energy: -0.140 local terms energy: -190.623084 where: bonds (distance) C4'-P energy: -37.530 bonds (distance) P-C4' energy: -48.932 flat angles C4'-P-C4' energy: -42.448 flat angles P-C4'-P energy: -26.428 tors. eta vs tors. theta energy: -35.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -335.671749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.671749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.671749 (E_RNA) where: Base-Base interactions energy: -180.467 where: short stacking energy: -105.456 Base-Backbone interact. energy: -0.651 local terms energy: -154.553574 where: bonds (distance) C4'-P energy: -34.370 bonds (distance) P-C4' energy: -35.274 flat angles C4'-P-C4' energy: -43.505 flat angles P-C4'-P energy: -28.245 tors. eta vs tors. theta energy: -13.159 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: 2 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -231.278087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.278087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.278087 (E_RNA) where: Base-Base interactions energy: -87.499 where: short stacking energy: -63.723 Base-Backbone interact. energy: 1.838 local terms energy: -145.616646 where: bonds (distance) C4'-P energy: -49.352 bonds (distance) P-C4' energy: -49.867 flat angles C4'-P-C4' energy: -30.301 flat angles P-C4'-P energy: -22.000 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: 1, replica: 8 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -899.881422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.881422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.881422 (E_RNA) where: Base-Base interactions energy: -634.830 where: short stacking energy: -272.340 Base-Backbone interact. energy: -2.185 local terms energy: -262.867147 where: bonds (distance) C4'-P energy: -45.642 bonds (distance) P-C4' energy: -47.566 flat angles C4'-P-C4' energy: -54.185 flat angles P-C4'-P energy: -42.964 tors. eta vs tors. theta energy: -72.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -874.105936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.105936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.105936 (E_RNA) where: Base-Base interactions energy: -599.898 where: short stacking energy: -266.929 Base-Backbone interact. energy: -0.821 local terms energy: -273.386592 where: bonds (distance) C4'-P energy: -47.889 bonds (distance) P-C4' energy: -56.052 flat angles C4'-P-C4' energy: -55.224 flat angles P-C4'-P energy: -39.906 tors. eta vs tors. theta energy: -74.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -798.991896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.991896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.991896 (E_RNA) where: Base-Base interactions energy: -533.469 where: short stacking energy: -247.497 Base-Backbone interact. energy: -0.132 local terms energy: -265.391322 where: bonds (distance) C4'-P energy: -53.643 bonds (distance) P-C4' energy: -49.118 flat angles C4'-P-C4' energy: -57.287 flat angles P-C4'-P energy: -38.973 tors. eta vs tors. theta energy: -66.371 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: 5 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -745.370641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.370641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.370641 (E_RNA) where: Base-Base interactions energy: -482.194 where: short stacking energy: -212.601 Base-Backbone interact. energy: -2.328 local terms energy: -260.848227 where: bonds (distance) C4'-P energy: -53.345 bonds (distance) P-C4' energy: -47.829 flat angles C4'-P-C4' energy: -54.269 flat angles P-C4'-P energy: -38.799 tors. eta vs tors. theta energy: -66.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -742.672699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.672699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.672699 (E_RNA) where: Base-Base interactions energy: -490.967 where: short stacking energy: -217.257 Base-Backbone interact. energy: -0.333 local terms energy: -251.373364 where: bonds (distance) C4'-P energy: -43.293 bonds (distance) P-C4' energy: -45.637 flat angles C4'-P-C4' energy: -57.647 flat angles P-C4'-P energy: -39.323 tors. eta vs tors. theta energy: -65.474 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: 9 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -650.678804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.678804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.678804 (E_RNA) where: Base-Base interactions energy: -427.583 where: short stacking energy: -183.636 Base-Backbone interact. energy: -1.009 local terms energy: -222.087594 where: bonds (distance) C4'-P energy: -40.382 bonds (distance) P-C4' energy: -51.478 flat angles C4'-P-C4' energy: -52.858 flat angles P-C4'-P energy: -29.328 tors. eta vs tors. theta energy: -48.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -538.188610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.188610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.188610 (E_RNA) where: Base-Base interactions energy: -344.909 where: short stacking energy: -164.545 Base-Backbone interact. energy: -0.600 local terms energy: -192.679604 where: bonds (distance) C4'-P energy: -43.276 bonds (distance) P-C4' energy: -44.838 flat angles C4'-P-C4' energy: -39.937 flat angles P-C4'-P energy: -29.570 tors. eta vs tors. theta energy: -35.058 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: 10 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -478.502203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.502203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.502203 (E_RNA) where: Base-Base interactions energy: -295.844 where: short stacking energy: -136.219 Base-Backbone interact. energy: -0.359 local terms energy: -182.298955 where: bonds (distance) C4'-P energy: -43.326 bonds (distance) P-C4' energy: -35.421 flat angles C4'-P-C4' energy: -52.005 flat angles P-C4'-P energy: -27.740 tors. eta vs tors. theta energy: -23.807 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: 4 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -342.961005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.961005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.961005 (E_RNA) where: Base-Base interactions energy: -178.335 where: short stacking energy: -108.780 Base-Backbone interact. energy: 0.255 local terms energy: -164.880688 where: bonds (distance) C4'-P energy: -43.275 bonds (distance) P-C4' energy: -42.695 flat angles C4'-P-C4' energy: -51.280 flat angles P-C4'-P energy: -25.939 tors. eta vs tors. theta energy: -1.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -240.909419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.909419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.909419 (E_RNA) where: Base-Base interactions energy: -89.433 where: short stacking energy: -68.716 Base-Backbone interact. energy: -0.574 local terms energy: -150.902337 where: bonds (distance) C4'-P energy: -47.819 bonds (distance) P-C4' energy: -42.457 flat angles C4'-P-C4' energy: -41.657 flat angles P-C4'-P energy: -25.852 tors. eta vs tors. theta energy: 6.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -889.929288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.929288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.929288 (E_RNA) where: Base-Base interactions energy: -616.347 where: short stacking energy: -262.719 Base-Backbone interact. energy: -0.649 local terms energy: -272.933346 where: bonds (distance) C4'-P energy: -46.702 bonds (distance) P-C4' energy: -52.528 flat angles C4'-P-C4' energy: -60.655 flat angles P-C4'-P energy: -42.553 tors. eta vs tors. theta energy: -70.495 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: 3 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -853.059178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.059178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.059178 (E_RNA) where: Base-Base interactions energy: -583.645 where: short stacking energy: -245.289 Base-Backbone interact. energy: -0.218 local terms energy: -269.196757 where: bonds (distance) C4'-P energy: -47.930 bonds (distance) P-C4' energy: -51.881 flat angles C4'-P-C4' energy: -53.396 flat angles P-C4'-P energy: -43.607 tors. eta vs tors. theta energy: -72.383 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: 1 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -815.408740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.408740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.408740 (E_RNA) where: Base-Base interactions energy: -534.214 where: short stacking energy: -240.373 Base-Backbone interact. energy: 0.290 local terms energy: -281.485436 where: bonds (distance) C4'-P energy: -47.514 bonds (distance) P-C4' energy: -57.407 flat angles C4'-P-C4' energy: -60.459 flat angles P-C4'-P energy: -43.317 tors. eta vs tors. theta energy: -72.789 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: 195 Temperature: 1.050000 Total energy: -719.646375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.646375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.646375 (E_RNA) where: Base-Base interactions energy: -477.947 where: short stacking energy: -227.159 Base-Backbone interact. energy: 0.446 local terms energy: -242.144540 where: bonds (distance) C4'-P energy: -42.236 bonds (distance) P-C4' energy: -49.863 flat angles C4'-P-C4' energy: -52.583 flat angles P-C4'-P energy: -35.986 tors. eta vs tors. theta energy: -61.478 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: 6 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -741.108484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.108484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.108484 (E_RNA) where: Base-Base interactions energy: -496.372 where: short stacking energy: -226.267 Base-Backbone interact. energy: 0.076 local terms energy: -244.812348 where: bonds (distance) C4'-P energy: -45.837 bonds (distance) P-C4' energy: -43.142 flat angles C4'-P-C4' energy: -54.256 flat angles P-C4'-P energy: -28.705 tors. eta vs tors. theta energy: -72.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -628.894528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.894528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.894528 (E_RNA) where: Base-Base interactions energy: -411.098 where: short stacking energy: -202.398 Base-Backbone interact. energy: -0.762 local terms energy: -217.034472 where: bonds (distance) C4'-P energy: -39.040 bonds (distance) P-C4' energy: -39.628 flat angles C4'-P-C4' energy: -51.237 flat angles P-C4'-P energy: -33.303 tors. eta vs tors. theta energy: -53.827 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: 7, replica: 7 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -511.328862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.328862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.328862 (E_RNA) where: Base-Base interactions energy: -324.432 where: short stacking energy: -155.888 Base-Backbone interact. energy: 1.264 local terms energy: -188.161065 where: bonds (distance) C4'-P energy: -50.016 bonds (distance) P-C4' energy: -51.238 flat angles C4'-P-C4' energy: -38.246 flat angles P-C4'-P energy: -16.014 tors. eta vs tors. theta energy: -32.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -524.285891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.285891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.285891 (E_RNA) where: Base-Base interactions energy: -340.243 where: short stacking energy: -162.180 Base-Backbone interact. energy: -1.078 local terms energy: -182.965279 where: bonds (distance) C4'-P energy: -38.453 bonds (distance) P-C4' energy: -39.862 flat angles C4'-P-C4' energy: -42.330 flat angles P-C4'-P energy: -26.288 tors. eta vs tors. theta energy: -36.032 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: 4 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -364.608127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.608127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.608127 (E_RNA) where: Base-Base interactions energy: -190.725 where: short stacking energy: -95.281 Base-Backbone interact. energy: -2.110 local terms energy: -171.773710 where: bonds (distance) C4'-P energy: -42.399 bonds (distance) P-C4' energy: -48.010 flat angles C4'-P-C4' energy: -40.679 flat angles P-C4'-P energy: -30.414 tors. eta vs tors. theta energy: -10.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -227.568263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.568263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.568263 (E_RNA) where: Base-Base interactions energy: -81.082 where: short stacking energy: -70.649 Base-Backbone interact. energy: 0.224 local terms energy: -146.710515 where: bonds (distance) C4'-P energy: -48.627 bonds (distance) P-C4' energy: -47.479 flat angles C4'-P-C4' energy: -34.950 flat angles P-C4'-P energy: -24.487 tors. eta vs tors. theta energy: 8.832 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: 8 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -908.240656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.240656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.240656 (E_RNA) where: Base-Base interactions energy: -621.773 where: short stacking energy: -269.414 Base-Backbone interact. energy: -0.368 local terms energy: -286.099787 where: bonds (distance) C4'-P energy: -50.611 bonds (distance) P-C4' energy: -52.581 flat angles C4'-P-C4' energy: -60.697 flat angles P-C4'-P energy: -41.564 tors. eta vs tors. theta energy: -80.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -860.463879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.463879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.463879 (E_RNA) where: Base-Base interactions energy: -583.887 where: short stacking energy: -248.237 Base-Backbone interact. energy: 0.304 local terms energy: -276.881043 where: bonds (distance) C4'-P energy: -49.667 bonds (distance) P-C4' energy: -57.618 flat angles C4'-P-C4' energy: -50.071 flat angles P-C4'-P energy: -44.502 tors. eta vs tors. theta energy: -75.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -800.308340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.308340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.308340 (E_RNA) where: Base-Base interactions energy: -546.400 where: short stacking energy: -247.590 Base-Backbone interact. energy: -1.582 local terms energy: -252.326432 where: bonds (distance) C4'-P energy: -50.568 bonds (distance) P-C4' energy: -45.368 flat angles C4'-P-C4' energy: -50.142 flat angles P-C4'-P energy: -38.859 tors. eta vs tors. theta energy: -67.389 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: 4, replica: 5 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -728.002602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.002602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.002602 (E_RNA) where: Base-Base interactions energy: -484.361 where: short stacking energy: -217.648 Base-Backbone interact. energy: -1.551 local terms energy: -242.090681 where: bonds (distance) C4'-P energy: -43.260 bonds (distance) P-C4' energy: -51.001 flat angles C4'-P-C4' energy: -56.307 flat angles P-C4'-P energy: -34.580 tors. eta vs tors. theta energy: -56.941 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: 5, replica: 6 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -765.604697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.604697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.604697 (E_RNA) where: Base-Base interactions energy: -523.698 where: short stacking energy: -236.857 Base-Backbone interact. energy: -0.770 local terms energy: -241.136972 where: bonds (distance) C4'-P energy: -43.683 bonds (distance) P-C4' energy: -47.001 flat angles C4'-P-C4' energy: -47.936 flat angles P-C4'-P energy: -25.279 tors. eta vs tors. theta energy: -77.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -679.718689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.718689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.718689 (E_RNA) where: Base-Base interactions energy: -452.365 where: short stacking energy: -201.132 Base-Backbone interact. energy: -0.560 local terms energy: -226.793735 where: bonds (distance) C4'-P energy: -33.022 bonds (distance) P-C4' energy: -43.051 flat angles C4'-P-C4' energy: -53.673 flat angles P-C4'-P energy: -32.784 tors. eta vs tors. theta energy: -64.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -519.466974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.466974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.466974 (E_RNA) where: Base-Base interactions energy: -305.717 where: short stacking energy: -144.419 Base-Backbone interact. energy: -0.442 local terms energy: -213.307619 where: bonds (distance) C4'-P energy: -52.805 bonds (distance) P-C4' energy: -49.095 flat angles C4'-P-C4' energy: -56.185 flat angles P-C4'-P energy: -26.223 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: 10 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -476.201899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.201899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.201899 (E_RNA) where: Base-Base interactions energy: -300.036 where: short stacking energy: -148.640 Base-Backbone interact. energy: -0.749 local terms energy: -175.416962 where: bonds (distance) C4'-P energy: -31.203 bonds (distance) P-C4' energy: -42.917 flat angles C4'-P-C4' energy: -39.164 flat angles P-C4'-P energy: -32.251 tors. eta vs tors. theta energy: -29.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -226.349288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.349288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.349288 (E_RNA) where: Base-Base interactions energy: -79.525 where: short stacking energy: -67.386 Base-Backbone interact. energy: -0.672 local terms energy: -146.152160 where: bonds (distance) C4'-P energy: -38.063 bonds (distance) P-C4' energy: -52.779 flat angles C4'-P-C4' energy: -42.876 flat angles P-C4'-P energy: -23.887 tors. eta vs tors. theta energy: 11.453 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: 10, replica: 4 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -346.082256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.082256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.082256 (E_RNA) where: Base-Base interactions energy: -157.694 where: short stacking energy: -77.488 Base-Backbone interact. energy: -1.567 local terms energy: -186.821658 where: bonds (distance) C4'-P energy: -52.481 bonds (distance) P-C4' energy: -56.679 flat angles C4'-P-C4' energy: -49.197 flat angles P-C4'-P energy: -19.156 tors. eta vs tors. theta energy: -9.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -905.208817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.208817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.208817 (E_RNA) where: Base-Base interactions energy: -634.533 where: short stacking energy: -271.185 Base-Backbone interact. energy: 0.123 local terms energy: -270.798997 where: bonds (distance) C4'-P energy: -46.890 bonds (distance) P-C4' energy: -52.476 flat angles C4'-P-C4' energy: -55.562 flat angles P-C4'-P energy: -38.129 tors. eta vs tors. theta energy: -77.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -863.622479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.622479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.622479 (E_RNA) where: Base-Base interactions energy: -604.099 where: short stacking energy: -267.332 Base-Backbone interact. energy: -0.405 local terms energy: -259.118504 where: bonds (distance) C4'-P energy: -43.238 bonds (distance) P-C4' energy: -49.383 flat angles C4'-P-C4' energy: -53.171 flat angles P-C4'-P energy: -33.546 tors. eta vs tors. theta energy: -79.780 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: 1 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -793.285223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.285223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.285223 (E_RNA) where: Base-Base interactions energy: -542.214 where: short stacking energy: -241.750 Base-Backbone interact. energy: -1.031 local terms energy: -250.039631 where: bonds (distance) C4'-P energy: -50.751 bonds (distance) P-C4' energy: -50.479 flat angles C4'-P-C4' energy: -43.969 flat angles P-C4'-P energy: -36.071 tors. eta vs tors. theta energy: -68.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -746.060146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.060146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.060146 (E_RNA) where: Base-Base interactions energy: -488.502 where: short stacking energy: -229.987 Base-Backbone interact. energy: -0.693 local terms energy: -256.865001 where: bonds (distance) C4'-P energy: -44.040 bonds (distance) P-C4' energy: -47.299 flat angles C4'-P-C4' energy: -59.631 flat angles P-C4'-P energy: -38.341 tors. eta vs tors. theta energy: -67.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -737.054494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.054494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.054494 (E_RNA) where: Base-Base interactions energy: -500.742 where: short stacking energy: -232.235 Base-Backbone interact. energy: 0.063 local terms energy: -236.375380 where: bonds (distance) C4'-P energy: -44.123 bonds (distance) P-C4' energy: -40.137 flat angles C4'-P-C4' energy: -54.993 flat angles P-C4'-P energy: -33.917 tors. eta vs tors. theta energy: -63.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -629.797540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.797540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.797540 (E_RNA) where: Base-Base interactions energy: -409.382 where: short stacking energy: -192.656 Base-Backbone interact. energy: 0.325 local terms energy: -220.740958 where: bonds (distance) C4'-P energy: -41.119 bonds (distance) P-C4' energy: -44.169 flat angles C4'-P-C4' energy: -49.679 flat angles P-C4'-P energy: -34.196 tors. eta vs tors. theta energy: -51.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -515.107223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.107223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.107223 (E_RNA) where: Base-Base interactions energy: -321.602 where: short stacking energy: -158.096 Base-Backbone interact. energy: 0.000 local terms energy: -193.505497 where: bonds (distance) C4'-P energy: -35.630 bonds (distance) P-C4' energy: -47.117 flat angles C4'-P-C4' energy: -46.035 flat angles P-C4'-P energy: -38.395 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: 8, replica: 10 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -439.931980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.931980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.931980 (E_RNA) where: Base-Base interactions energy: -259.994 where: short stacking energy: -124.199 Base-Backbone interact. energy: 0.482 local terms energy: -180.420479 where: bonds (distance) C4'-P energy: -45.187 bonds (distance) P-C4' energy: -44.460 flat angles C4'-P-C4' energy: -46.789 flat angles P-C4'-P energy: -28.719 tors. eta vs tors. theta energy: -15.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -234.899609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.899609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.899609 (E_RNA) where: Base-Base interactions energy: -90.276 where: short stacking energy: -74.771 Base-Backbone interact. energy: 1.060 local terms energy: -145.683609 where: bonds (distance) C4'-P energy: -33.459 bonds (distance) P-C4' energy: -54.348 flat angles C4'-P-C4' energy: -32.007 flat angles P-C4'-P energy: -28.125 tors. eta vs tors. theta energy: 2.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -339.226128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.226128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.226128 (E_RNA) where: Base-Base interactions energy: -183.175 where: short stacking energy: -107.129 Base-Backbone interact. energy: 0.213 local terms energy: -156.263907 where: bonds (distance) C4'-P energy: -39.598 bonds (distance) P-C4' energy: -35.972 flat angles C4'-P-C4' energy: -38.986 flat angles P-C4'-P energy: -27.027 tors. eta vs tors. theta energy: -14.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -882.964091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.964091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.964091 (E_RNA) where: Base-Base interactions energy: -598.887 where: short stacking energy: -261.431 Base-Backbone interact. energy: -1.745 local terms energy: -282.332511 where: bonds (distance) C4'-P energy: -48.149 bonds (distance) P-C4' energy: -58.777 flat angles C4'-P-C4' energy: -58.185 flat angles P-C4'-P energy: -39.744 tors. eta vs tors. theta energy: -77.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -843.941665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.941665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.941665 (E_RNA) where: Base-Base interactions energy: -596.589 where: short stacking energy: -261.370 Base-Backbone interact. energy: -1.361 local terms energy: -245.992007 where: bonds (distance) C4'-P energy: -45.107 bonds (distance) P-C4' energy: -53.212 flat angles C4'-P-C4' energy: -45.235 flat angles P-C4'-P energy: -29.216 tors. eta vs tors. theta energy: -73.222 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: 3, replica: 1 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -789.911985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.911985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.911985 (E_RNA) where: Base-Base interactions energy: -530.150 where: short stacking energy: -243.375 Base-Backbone interact. energy: 0.057 local terms energy: -259.818718 where: bonds (distance) C4'-P energy: -51.983 bonds (distance) P-C4' energy: -48.318 flat angles C4'-P-C4' energy: -56.238 flat angles P-C4'-P energy: -35.243 tors. eta vs tors. theta energy: -68.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -795.585182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.585182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.585182 (E_RNA) where: Base-Base interactions energy: -530.702 where: short stacking energy: -256.054 Base-Backbone interact. energy: -1.298 local terms energy: -263.585026 where: bonds (distance) C4'-P energy: -43.822 bonds (distance) P-C4' energy: -54.346 flat angles C4'-P-C4' energy: -47.751 flat angles P-C4'-P energy: -40.889 tors. eta vs tors. theta energy: -76.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -709.850150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.850150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.850150 (E_RNA) where: Base-Base interactions energy: -474.133 where: short stacking energy: -210.233 Base-Backbone interact. energy: -0.997 local terms energy: -234.719869 where: bonds (distance) C4'-P energy: -50.525 bonds (distance) P-C4' energy: -34.713 flat angles C4'-P-C4' energy: -43.747 flat angles P-C4'-P energy: -37.326 tors. eta vs tors. theta energy: -68.409 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: 9 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -644.833924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.833924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.833924 (E_RNA) where: Base-Base interactions energy: -420.731 where: short stacking energy: -187.671 Base-Backbone interact. energy: 1.666 local terms energy: -225.768427 where: bonds (distance) C4'-P energy: -44.557 bonds (distance) P-C4' energy: -46.573 flat angles C4'-P-C4' energy: -56.246 flat angles P-C4'-P energy: -33.111 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: 7, replica: 10 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -500.180024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.180024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.180024 (E_RNA) where: Base-Base interactions energy: -305.679 where: short stacking energy: -157.383 Base-Backbone interact. energy: 0.212 local terms energy: -194.713230 where: bonds (distance) C4'-P energy: -44.349 bonds (distance) P-C4' energy: -43.619 flat angles C4'-P-C4' energy: -39.679 flat angles P-C4'-P energy: -31.040 tors. eta vs tors. theta energy: -36.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -512.965044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.965044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.965044 (E_RNA) where: Base-Base interactions energy: -327.879 where: short stacking energy: -151.887 Base-Backbone interact. energy: 1.562 local terms energy: -186.648247 where: bonds (distance) C4'-P energy: -31.328 bonds (distance) P-C4' energy: -42.203 flat angles C4'-P-C4' energy: -50.738 flat angles P-C4'-P energy: -25.300 tors. eta vs tors. theta energy: -37.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -382.271568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.271568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.271568 (E_RNA) where: Base-Base interactions energy: -215.217 where: short stacking energy: -105.107 Base-Backbone interact. energy: -1.829 local terms energy: -165.225566 where: bonds (distance) C4'-P energy: -42.731 bonds (distance) P-C4' energy: -37.164 flat angles C4'-P-C4' energy: -51.339 flat angles P-C4'-P energy: -18.910 tors. eta vs tors. theta energy: -15.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -262.749048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.749048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.749048 (E_RNA) where: Base-Base interactions energy: -121.805 where: short stacking energy: -70.441 Base-Backbone interact. energy: -2.081 local terms energy: -138.862970 where: bonds (distance) C4'-P energy: -44.259 bonds (distance) P-C4' energy: -50.560 flat angles C4'-P-C4' energy: -35.760 flat angles P-C4'-P energy: -12.375 tors. eta vs tors. theta energy: 4.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -884.095560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.095560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.095560 (E_RNA) where: Base-Base interactions energy: -612.557 where: short stacking energy: -271.776 Base-Backbone interact. energy: -0.957 local terms energy: -270.581462 where: bonds (distance) C4'-P energy: -46.781 bonds (distance) P-C4' energy: -51.376 flat angles C4'-P-C4' energy: -59.658 flat angles P-C4'-P energy: -34.522 tors. eta vs tors. theta energy: -78.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -845.639155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.639155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.639155 (E_RNA) where: Base-Base interactions energy: -590.696 where: short stacking energy: -242.921 Base-Backbone interact. energy: -0.623 local terms energy: -254.319980 where: bonds (distance) C4'-P energy: -47.539 bonds (distance) P-C4' energy: -54.678 flat angles C4'-P-C4' energy: -56.148 flat angles P-C4'-P energy: -30.973 tors. eta vs tors. theta energy: -64.981 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: 1 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -791.402699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.402699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.402699 (E_RNA) where: Base-Base interactions energy: -527.291 where: short stacking energy: -240.691 Base-Backbone interact. energy: -1.163 local terms energy: -262.948952 where: bonds (distance) C4'-P energy: -48.004 bonds (distance) P-C4' energy: -50.878 flat angles C4'-P-C4' energy: -57.966 flat angles P-C4'-P energy: -33.842 tors. eta vs tors. theta energy: -72.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -771.068717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.068717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.068717 (E_RNA) where: Base-Base interactions energy: -505.162 where: short stacking energy: -232.897 Base-Backbone interact. energy: -0.232 local terms energy: -265.674827 where: bonds (distance) C4'-P energy: -56.862 bonds (distance) P-C4' energy: -50.125 flat angles C4'-P-C4' energy: -62.082 flat angles P-C4'-P energy: -32.244 tors. eta vs tors. theta energy: -64.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -736.971590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.971590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.971590 (E_RNA) where: Base-Base interactions energy: -494.135 where: short stacking energy: -231.374 Base-Backbone interact. energy: -0.660 local terms energy: -242.176565 where: bonds (distance) C4'-P energy: -45.149 bonds (distance) P-C4' energy: -49.620 flat angles C4'-P-C4' energy: -45.028 flat angles P-C4'-P energy: -34.920 tors. eta vs tors. theta energy: -67.460 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: 9 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -608.351296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.351296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.351296 (E_RNA) where: Base-Base interactions energy: -399.677 where: short stacking energy: -171.866 Base-Backbone interact. energy: -0.785 local terms energy: -207.889478 where: bonds (distance) C4'-P energy: -40.303 bonds (distance) P-C4' energy: -48.169 flat angles C4'-P-C4' energy: -55.080 flat angles P-C4'-P energy: -25.082 tors. eta vs tors. theta energy: -39.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -527.451184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.451184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.451184 (E_RNA) where: Base-Base interactions energy: -319.319 where: short stacking energy: -151.024 Base-Backbone interact. energy: -0.014 local terms energy: -208.118135 where: bonds (distance) C4'-P energy: -45.118 bonds (distance) P-C4' energy: -44.521 flat angles C4'-P-C4' energy: -46.734 flat angles P-C4'-P energy: -35.757 tors. eta vs tors. theta energy: -35.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -498.769592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.769592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.769592 (E_RNA) where: Base-Base interactions energy: -298.980 where: short stacking energy: -141.049 Base-Backbone interact. energy: -0.349 local terms energy: -199.440413 where: bonds (distance) C4'-P energy: -43.035 bonds (distance) P-C4' energy: -55.679 flat angles C4'-P-C4' energy: -41.362 flat angles P-C4'-P energy: -28.049 tors. eta vs tors. theta energy: -31.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -403.875438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.875438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.875438 (E_RNA) where: Base-Base interactions energy: -232.029 where: short stacking energy: -123.135 Base-Backbone interact. energy: 0.551 local terms energy: -172.396971 where: bonds (distance) C4'-P energy: -37.852 bonds (distance) P-C4' energy: -47.249 flat angles C4'-P-C4' energy: -48.557 flat angles P-C4'-P energy: -29.158 tors. eta vs tors. theta energy: -9.581 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: 2 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -242.841709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.841709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.841709 (E_RNA) where: Base-Base interactions energy: -110.606 where: short stacking energy: -64.778 Base-Backbone interact. energy: 4.226 local terms energy: -136.461554 where: bonds (distance) C4'-P energy: -35.113 bonds (distance) P-C4' energy: -52.715 flat angles C4'-P-C4' energy: -33.249 flat angles P-C4'-P energy: -20.061 tors. eta vs tors. theta energy: 4.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -886.116152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.116152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.116152 (E_RNA) where: Base-Base interactions energy: -614.050 where: short stacking energy: -272.382 Base-Backbone interact. energy: -0.548 local terms energy: -271.517614 where: bonds (distance) C4'-P energy: -53.038 bonds (distance) P-C4' energy: -44.961 flat angles C4'-P-C4' energy: -54.468 flat angles P-C4'-P energy: -41.548 tors. eta vs tors. theta energy: -77.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -842.627742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.627742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.627742 (E_RNA) where: Base-Base interactions energy: -591.160 where: short stacking energy: -228.368 Base-Backbone interact. energy: -0.647 local terms energy: -250.820250 where: bonds (distance) C4'-P energy: -53.763 bonds (distance) P-C4' energy: -46.391 flat angles C4'-P-C4' energy: -51.726 flat angles P-C4'-P energy: -33.889 tors. eta vs tors. theta energy: -65.052 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: 3, replica: 1 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -801.193224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.193224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.193224 (E_RNA) where: Base-Base interactions energy: -530.359 where: short stacking energy: -251.589 Base-Backbone interact. energy: -0.614 local terms energy: -270.220552 where: bonds (distance) C4'-P energy: -46.662 bonds (distance) P-C4' energy: -54.927 flat angles C4'-P-C4' energy: -55.778 flat angles P-C4'-P energy: -39.723 tors. eta vs tors. theta energy: -73.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -759.305463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.305463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.305463 (E_RNA) where: Base-Base interactions energy: -479.167 where: short stacking energy: -218.120 Base-Backbone interact. energy: -1.019 local terms energy: -279.119899 where: bonds (distance) C4'-P energy: -56.034 bonds (distance) P-C4' energy: -51.693 flat angles C4'-P-C4' energy: -56.538 flat angles P-C4'-P energy: -42.749 tors. eta vs tors. theta energy: -72.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -714.171844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.171844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.171844 (E_RNA) where: Base-Base interactions energy: -478.791 where: short stacking energy: -201.071 Base-Backbone interact. energy: -0.593 local terms energy: -234.787236 where: bonds (distance) C4'-P energy: -41.731 bonds (distance) P-C4' energy: -42.835 flat angles C4'-P-C4' energy: -56.468 flat angles P-C4'-P energy: -30.566 tors. eta vs tors. theta energy: -63.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -623.146016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.146016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.146016 (E_RNA) where: Base-Base interactions energy: -413.744 where: short stacking energy: -169.873 Base-Backbone interact. energy: 0.589 local terms energy: -209.991017 where: bonds (distance) C4'-P energy: -43.835 bonds (distance) P-C4' energy: -47.197 flat angles C4'-P-C4' energy: -52.084 flat angles P-C4'-P energy: -30.264 tors. eta vs tors. theta energy: -36.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -513.432356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.432356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.432356 (E_RNA) where: Base-Base interactions energy: -314.252 where: short stacking energy: -133.833 Base-Backbone interact. energy: -1.152 local terms energy: -198.028262 where: bonds (distance) C4'-P energy: -43.456 bonds (distance) P-C4' energy: -49.814 flat angles C4'-P-C4' energy: -41.681 flat angles P-C4'-P energy: -32.733 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: 8, replica: 7 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -520.212949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.212949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.212949 (E_RNA) where: Base-Base interactions energy: -326.565 where: short stacking energy: -151.477 Base-Backbone interact. energy: -1.873 local terms energy: -191.775442 where: bonds (distance) C4'-P energy: -47.269 bonds (distance) P-C4' energy: -38.897 flat angles C4'-P-C4' energy: -51.247 flat angles P-C4'-P energy: -25.065 tors. eta vs tors. theta energy: -29.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -362.047087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.047087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.047087 (E_RNA) where: Base-Base interactions energy: -210.105 where: short stacking energy: -118.184 Base-Backbone interact. energy: 1.813 local terms energy: -153.755100 where: bonds (distance) C4'-P energy: -44.283 bonds (distance) P-C4' energy: -44.186 flat angles C4'-P-C4' energy: -32.317 flat angles P-C4'-P energy: -23.704 tors. eta vs tors. theta energy: -9.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -225.966901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.966901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.966901 (E_RNA) where: Base-Base interactions energy: -93.291 where: short stacking energy: -70.970 Base-Backbone interact. energy: 1.325 local terms energy: -134.000284 where: bonds (distance) C4'-P energy: -44.190 bonds (distance) P-C4' energy: -43.527 flat angles C4'-P-C4' energy: -42.868 flat angles P-C4'-P energy: -11.781 tors. eta vs tors. theta energy: 8.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -888.310695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.310695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.310695 (E_RNA) where: Base-Base interactions energy: -604.609 where: short stacking energy: -251.242 Base-Backbone interact. energy: -1.583 local terms energy: -282.119333 where: bonds (distance) C4'-P energy: -55.113 bonds (distance) P-C4' energy: -53.168 flat angles C4'-P-C4' energy: -55.273 flat angles P-C4'-P energy: -39.137 tors. eta vs tors. theta energy: -79.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -858.838691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.838691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.838691 (E_RNA) where: Base-Base interactions energy: -595.021 where: short stacking energy: -242.769 Base-Backbone interact. energy: -2.431 local terms energy: -261.387459 where: bonds (distance) C4'-P energy: -48.496 bonds (distance) P-C4' energy: -42.801 flat angles C4'-P-C4' energy: -62.920 flat angles P-C4'-P energy: -35.207 tors. eta vs tors. theta energy: -71.964 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: 1 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -811.747685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.747685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.747685 (E_RNA) where: Base-Base interactions energy: -549.119 where: short stacking energy: -245.630 Base-Backbone interact. energy: 0.141 local terms energy: -262.769559 where: bonds (distance) C4'-P energy: -52.910 bonds (distance) P-C4' energy: -52.353 flat angles C4'-P-C4' energy: -49.341 flat angles P-C4'-P energy: -41.582 tors. eta vs tors. theta energy: -66.584 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: 5 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -746.749477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.749477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.749477 (E_RNA) where: Base-Base interactions energy: -488.700 where: short stacking energy: -225.748 Base-Backbone interact. energy: -2.480 local terms energy: -255.569578 where: bonds (distance) C4'-P energy: -47.631 bonds (distance) P-C4' energy: -45.289 flat angles C4'-P-C4' energy: -57.897 flat angles P-C4'-P energy: -37.445 tors. eta vs tors. theta energy: -67.307 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: 6 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -742.960839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.960839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.960839 (E_RNA) where: Base-Base interactions energy: -496.953 where: short stacking energy: -232.602 Base-Backbone interact. energy: -1.296 local terms energy: -244.711482 where: bonds (distance) C4'-P energy: -49.860 bonds (distance) P-C4' energy: -39.058 flat angles C4'-P-C4' energy: -51.817 flat angles P-C4'-P energy: -34.760 tors. eta vs tors. theta energy: -69.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -648.138262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.138262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.138262 (E_RNA) where: Base-Base interactions energy: -431.069 where: short stacking energy: -195.291 Base-Backbone interact. energy: -0.928 local terms energy: -216.140748 where: bonds (distance) C4'-P energy: -40.265 bonds (distance) P-C4' energy: -55.524 flat angles C4'-P-C4' energy: -41.650 flat angles P-C4'-P energy: -37.628 tors. eta vs tors. theta energy: -41.074 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: 10 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -502.575279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.575279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.575279 (E_RNA) where: Base-Base interactions energy: -309.505 where: short stacking energy: -168.761 Base-Backbone interact. energy: -0.371 local terms energy: -192.699395 where: bonds (distance) C4'-P energy: -47.332 bonds (distance) P-C4' energy: -36.304 flat angles C4'-P-C4' energy: -40.881 flat angles P-C4'-P energy: -32.127 tors. eta vs tors. theta energy: -36.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -484.147448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.147448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.147448 (E_RNA) where: Base-Base interactions energy: -306.282 where: short stacking energy: -148.895 Base-Backbone interact. energy: -2.014 local terms energy: -175.850804 where: bonds (distance) C4'-P energy: -47.606 bonds (distance) P-C4' energy: -41.097 flat angles C4'-P-C4' energy: -51.257 flat angles P-C4'-P energy: -17.441 tors. eta vs tors. theta energy: -18.450 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: 4 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -369.145137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.145137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.145137 (E_RNA) where: Base-Base interactions energy: -201.759 where: short stacking energy: -121.361 Base-Backbone interact. energy: -0.791 local terms energy: -166.595135 where: bonds (distance) C4'-P energy: -36.620 bonds (distance) P-C4' energy: -40.972 flat angles C4'-P-C4' energy: -42.714 flat angles P-C4'-P energy: -25.403 tors. eta vs tors. theta energy: -20.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -225.050248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.050248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.050248 (E_RNA) where: Base-Base interactions energy: -78.695 where: short stacking energy: -78.232 Base-Backbone interact. energy: 1.814 local terms energy: -148.169476 where: bonds (distance) C4'-P energy: -44.966 bonds (distance) P-C4' energy: -37.780 flat angles C4'-P-C4' energy: -35.170 flat angles P-C4'-P energy: -25.267 tors. eta vs tors. theta energy: -4.987 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: 3 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -879.105886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.105886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.105886 (E_RNA) where: Base-Base interactions energy: -599.663 where: short stacking energy: -239.369 Base-Backbone interact. energy: -1.402 local terms energy: -278.040704 where: bonds (distance) C4'-P energy: -54.266 bonds (distance) P-C4' energy: -52.510 flat angles C4'-P-C4' energy: -55.621 flat angles P-C4'-P energy: -36.748 tors. eta vs tors. theta energy: -78.895 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: 2, replica: 8 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -882.011420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.011420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.011420 (E_RNA) where: Base-Base interactions energy: -605.451 where: short stacking energy: -261.843 Base-Backbone interact. energy: -0.949 local terms energy: -275.611556 where: bonds (distance) C4'-P energy: -49.580 bonds (distance) P-C4' energy: -52.692 flat angles C4'-P-C4' energy: -49.611 flat angles P-C4'-P energy: -40.517 tors. eta vs tors. theta energy: -83.212 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: 1 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -779.662886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.662886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.662886 (E_RNA) where: Base-Base interactions energy: -534.571 where: short stacking energy: -230.793 Base-Backbone interact. energy: 0.306 local terms energy: -245.398596 where: bonds (distance) C4'-P energy: -45.321 bonds (distance) P-C4' energy: -51.163 flat angles C4'-P-C4' energy: -57.759 flat angles P-C4'-P energy: -24.342 tors. eta vs tors. theta energy: -66.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -740.804328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.804328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.804328 (E_RNA) where: Base-Base interactions energy: -482.155 where: short stacking energy: -221.556 Base-Backbone interact. energy: -2.832 local terms energy: -255.817491 where: bonds (distance) C4'-P energy: -52.509 bonds (distance) P-C4' energy: -46.150 flat angles C4'-P-C4' energy: -53.685 flat angles P-C4'-P energy: -34.376 tors. eta vs tors. theta energy: -69.097 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: 202 Temperature: 1.100000 Total energy: -751.775076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.775076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.775076 (E_RNA) where: Base-Base interactions energy: -512.932 where: short stacking energy: -229.062 Base-Backbone interact. energy: -0.353 local terms energy: -238.490044 where: bonds (distance) C4'-P energy: -52.669 bonds (distance) P-C4' energy: -43.134 flat angles C4'-P-C4' energy: -49.063 flat angles P-C4'-P energy: -30.083 tors. eta vs tors. theta energy: -63.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -638.967638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.967638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.967638 (E_RNA) where: Base-Base interactions energy: -424.818 where: short stacking energy: -192.384 Base-Backbone interact. energy: -0.026 local terms energy: -214.123491 where: bonds (distance) C4'-P energy: -44.483 bonds (distance) P-C4' energy: -54.164 flat angles C4'-P-C4' energy: -38.476 flat angles P-C4'-P energy: -33.796 tors. eta vs tors. theta energy: -43.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -494.140173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.140173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.140173 (E_RNA) where: Base-Base interactions energy: -299.948 where: short stacking energy: -141.656 Base-Backbone interact. energy: 1.326 local terms energy: -195.518332 where: bonds (distance) C4'-P energy: -39.404 bonds (distance) P-C4' energy: -47.760 flat angles C4'-P-C4' energy: -46.891 flat angles P-C4'-P energy: -33.920 tors. eta vs tors. theta energy: -27.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -466.693313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.693313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.693313 (E_RNA) where: Base-Base interactions energy: -284.514 where: short stacking energy: -129.967 Base-Backbone interact. energy: -0.529 local terms energy: -181.650966 where: bonds (distance) C4'-P energy: -35.960 bonds (distance) P-C4' energy: -44.902 flat angles C4'-P-C4' energy: -34.129 flat angles P-C4'-P energy: -28.636 tors. eta vs tors. theta energy: -38.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -368.388894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.388894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.388894 (E_RNA) where: Base-Base interactions energy: -205.335 where: short stacking energy: -125.483 Base-Backbone interact. energy: -0.625 local terms energy: -162.428728 where: bonds (distance) C4'-P energy: -38.706 bonds (distance) P-C4' energy: -47.917 flat angles C4'-P-C4' energy: -33.850 flat angles P-C4'-P energy: -25.428 tors. eta vs tors. theta energy: -16.527 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: 2 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -226.334706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.334706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.334706 (E_RNA) where: Base-Base interactions energy: -76.724 where: short stacking energy: -75.453 Base-Backbone interact. energy: 2.618 local terms energy: -152.228828 where: bonds (distance) C4'-P energy: -45.655 bonds (distance) P-C4' energy: -46.362 flat angles C4'-P-C4' energy: -24.542 flat angles P-C4'-P energy: -24.894 tors. eta vs tors. theta energy: -10.775 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: 3 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -910.156275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.156275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.156275 (E_RNA) where: Base-Base interactions energy: -630.040 where: short stacking energy: -269.655 Base-Backbone interact. energy: -2.415 local terms energy: -277.701252 where: bonds (distance) C4'-P energy: -55.515 bonds (distance) P-C4' energy: -49.155 flat angles C4'-P-C4' energy: -58.714 flat angles P-C4'-P energy: -44.466 tors. eta vs tors. theta energy: -69.851 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: 8 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -860.308760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.308760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.308760 (E_RNA) where: Base-Base interactions energy: -600.385 where: short stacking energy: -248.636 Base-Backbone interact. energy: 1.141 local terms energy: -261.064389 where: bonds (distance) C4'-P energy: -41.674 bonds (distance) P-C4' energy: -49.271 flat angles C4'-P-C4' energy: -56.682 flat angles P-C4'-P energy: -34.061 tors. eta vs tors. theta energy: -79.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -788.831347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.831347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.831347 (E_RNA) where: Base-Base interactions energy: -538.778 where: short stacking energy: -237.197 Base-Backbone interact. energy: -0.149 local terms energy: -249.905198 where: bonds (distance) C4'-P energy: -43.636 bonds (distance) P-C4' energy: -47.819 flat angles C4'-P-C4' energy: -53.561 flat angles P-C4'-P energy: -31.609 tors. eta vs tors. theta energy: -73.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -738.946755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.946755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.946755 (E_RNA) where: Base-Base interactions energy: -486.292 where: short stacking energy: -234.492 Base-Backbone interact. energy: -0.187 local terms energy: -252.467665 where: bonds (distance) C4'-P energy: -45.152 bonds (distance) P-C4' energy: -53.043 flat angles C4'-P-C4' energy: -59.098 flat angles P-C4'-P energy: -21.886 tors. eta vs tors. theta energy: -73.290 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: 203 Temperature: 1.100000 Total energy: -758.221588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.221588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.221588 (E_RNA) where: Base-Base interactions energy: -491.857 where: short stacking energy: -214.700 Base-Backbone interact. energy: -0.236 local terms energy: -266.129290 where: bonds (distance) C4'-P energy: -56.504 bonds (distance) P-C4' energy: -52.741 flat angles C4'-P-C4' energy: -54.773 flat angles P-C4'-P energy: -37.462 tors. eta vs tors. theta energy: -64.650 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: 9 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -651.419712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.419712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.419712 (E_RNA) where: Base-Base interactions energy: -425.710 where: short stacking energy: -184.981 Base-Backbone interact. energy: -1.059 local terms energy: -224.650271 where: bonds (distance) C4'-P energy: -45.413 bonds (distance) P-C4' energy: -49.555 flat angles C4'-P-C4' energy: -47.623 flat angles P-C4'-P energy: -35.143 tors. eta vs tors. theta energy: -46.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -514.020515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.020515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.020515 (E_RNA) where: Base-Base interactions energy: -323.447 where: short stacking energy: -155.213 Base-Backbone interact. energy: -0.271 local terms energy: -190.302339 where: bonds (distance) C4'-P energy: -34.300 bonds (distance) P-C4' energy: -40.310 flat angles C4'-P-C4' energy: -45.668 flat angles P-C4'-P energy: -28.811 tors. eta vs tors. theta energy: -41.213 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: 7 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -529.787847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.787847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.787847 (E_RNA) where: Base-Base interactions energy: -343.594 where: short stacking energy: -163.055 Base-Backbone interact. energy: 1.476 local terms energy: -187.669130 where: bonds (distance) C4'-P energy: -43.031 bonds (distance) P-C4' energy: -48.878 flat angles C4'-P-C4' energy: -43.301 flat angles P-C4'-P energy: -21.407 tors. eta vs tors. theta energy: -31.052 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: 4 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -384.816074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.816074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.816074 (E_RNA) where: Base-Base interactions energy: -220.872 where: short stacking energy: -103.983 Base-Backbone interact. energy: 0.422 local terms energy: -164.366485 where: bonds (distance) C4'-P energy: -41.890 bonds (distance) P-C4' energy: -46.929 flat angles C4'-P-C4' energy: -43.327 flat angles P-C4'-P energy: -20.604 tors. eta vs tors. theta energy: -11.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -239.558039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.558039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.558039 (E_RNA) where: Base-Base interactions energy: -88.182 where: short stacking energy: -79.687 Base-Backbone interact. energy: 1.152 local terms energy: -152.527609 where: bonds (distance) C4'-P energy: -41.554 bonds (distance) P-C4' energy: -45.303 flat angles C4'-P-C4' energy: -30.738 flat angles P-C4'-P energy: -27.709 tors. eta vs tors. theta energy: -7.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -901.174391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.174391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.174391 (E_RNA) where: Base-Base interactions energy: -621.314 where: short stacking energy: -256.812 Base-Backbone interact. energy: -2.063 local terms energy: -277.797032 where: bonds (distance) C4'-P energy: -49.407 bonds (distance) P-C4' energy: -51.787 flat angles C4'-P-C4' energy: -61.607 flat angles P-C4'-P energy: -43.810 tors. eta vs tors. theta energy: -71.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -857.658889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.658889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.658889 (E_RNA) where: Base-Base interactions energy: -590.655 where: short stacking energy: -259.400 Base-Backbone interact. energy: -1.659 local terms energy: -265.345276 where: bonds (distance) C4'-P energy: -38.031 bonds (distance) P-C4' energy: -55.967 flat angles C4'-P-C4' energy: -56.119 flat angles P-C4'-P energy: -41.217 tors. eta vs tors. theta energy: -74.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -799.370431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.370431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.370431 (E_RNA) where: Base-Base interactions energy: -534.567 where: short stacking energy: -244.640 Base-Backbone interact. energy: 0.371 local terms energy: -265.174182 where: bonds (distance) C4'-P energy: -51.662 bonds (distance) P-C4' energy: -55.718 flat angles C4'-P-C4' energy: -56.762 flat angles P-C4'-P energy: -30.847 tors. eta vs tors. theta energy: -70.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -698.240727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.240727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.240727 (E_RNA) where: Base-Base interactions energy: -465.799 where: short stacking energy: -220.712 Base-Backbone interact. energy: -1.954 local terms energy: -230.488108 where: bonds (distance) C4'-P energy: -35.979 bonds (distance) P-C4' energy: -52.450 flat angles C4'-P-C4' energy: -45.085 flat angles P-C4'-P energy: -39.065 tors. eta vs tors. theta energy: -57.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -741.081166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.081166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.081166 (E_RNA) where: Base-Base interactions energy: -485.817 where: short stacking energy: -203.697 Base-Backbone interact. energy: 0.076 local terms energy: -255.340087 where: bonds (distance) C4'-P energy: -48.515 bonds (distance) P-C4' energy: -51.768 flat angles C4'-P-C4' energy: -52.425 flat angles P-C4'-P energy: -39.102 tors. eta vs tors. theta energy: -63.530 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: 9 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -606.498775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.498775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.498775 (E_RNA) where: Base-Base interactions energy: -405.703 where: short stacking energy: -195.426 Base-Backbone interact. energy: -0.191 local terms energy: -200.604706 where: bonds (distance) C4'-P energy: -34.533 bonds (distance) P-C4' energy: -51.467 flat angles C4'-P-C4' energy: -48.286 flat angles P-C4'-P energy: -28.748 tors. eta vs tors. theta energy: -37.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -518.256743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.256743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.256743 (E_RNA) where: Base-Base interactions energy: -314.317 where: short stacking energy: -139.915 Base-Backbone interact. energy: -1.100 local terms energy: -202.840345 where: bonds (distance) C4'-P energy: -43.009 bonds (distance) P-C4' energy: -52.423 flat angles C4'-P-C4' energy: -46.257 flat angles P-C4'-P energy: -32.691 tors. eta vs tors. theta energy: -28.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -466.326759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.326759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.326759 (E_RNA) where: Base-Base interactions energy: -292.220 where: short stacking energy: -144.141 Base-Backbone interact. energy: -2.334 local terms energy: -171.772192 where: bonds (distance) C4'-P energy: -46.993 bonds (distance) P-C4' energy: -42.328 flat angles C4'-P-C4' energy: -37.184 flat angles P-C4'-P energy: -22.039 tors. eta vs tors. theta energy: -23.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -404.851551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.851551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.851551 (E_RNA) where: Base-Base interactions energy: -237.644 where: short stacking energy: -111.670 Base-Backbone interact. energy: 3.576 local terms energy: -170.783471 where: bonds (distance) C4'-P energy: -34.893 bonds (distance) P-C4' energy: -45.068 flat angles C4'-P-C4' energy: -48.219 flat angles P-C4'-P energy: -34.414 tors. eta vs tors. theta energy: -8.189 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: 2 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -204.504627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.504627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.504627 (E_RNA) where: Base-Base interactions energy: -75.598 where: short stacking energy: -65.152 Base-Backbone interact. energy: 0.583 local terms energy: -129.488754 where: bonds (distance) C4'-P energy: -35.811 bonds (distance) P-C4' energy: -35.186 flat angles C4'-P-C4' energy: -37.919 flat angles P-C4'-P energy: -24.968 tors. eta vs tors. theta energy: 4.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -889.980105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.980105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.980105 (E_RNA) where: Base-Base interactions energy: -621.056 where: short stacking energy: -255.308 Base-Backbone interact. energy: -1.349 local terms energy: -267.575089 where: bonds (distance) C4'-P energy: -48.247 bonds (distance) P-C4' energy: -54.736 flat angles C4'-P-C4' energy: -54.831 flat angles P-C4'-P energy: -39.584 tors. eta vs tors. theta energy: -70.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -846.749642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.749642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.749642 (E_RNA) where: Base-Base interactions energy: -574.390 where: short stacking energy: -247.215 Base-Backbone interact. energy: -3.128 local terms energy: -269.231935 where: bonds (distance) C4'-P energy: -42.792 bonds (distance) P-C4' energy: -51.926 flat angles C4'-P-C4' energy: -58.399 flat angles P-C4'-P energy: -38.834 tors. eta vs tors. theta energy: -77.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -786.861990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.861990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.861990 (E_RNA) where: Base-Base interactions energy: -542.601 where: short stacking energy: -238.558 Base-Backbone interact. energy: 2.640 local terms energy: -246.900920 where: bonds (distance) C4'-P energy: -51.275 bonds (distance) P-C4' energy: -48.979 flat angles C4'-P-C4' energy: -50.031 flat angles P-C4'-P energy: -27.322 tors. eta vs tors. theta energy: -69.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -756.649832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.649832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.649832 (E_RNA) where: Base-Base interactions energy: -501.100 where: short stacking energy: -240.859 Base-Backbone interact. energy: -1.578 local terms energy: -253.971876 where: bonds (distance) C4'-P energy: -45.896 bonds (distance) P-C4' energy: -55.861 flat angles C4'-P-C4' energy: -51.151 flat angles P-C4'-P energy: -30.585 tors. eta vs tors. theta energy: -70.479 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: 5 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -696.615043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.615043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.615043 (E_RNA) where: Base-Base interactions energy: -454.363 where: short stacking energy: -207.269 Base-Backbone interact. energy: -1.548 local terms energy: -240.704386 where: bonds (distance) C4'-P energy: -42.998 bonds (distance) P-C4' energy: -48.984 flat angles C4'-P-C4' energy: -56.998 flat angles P-C4'-P energy: -33.766 tors. eta vs tors. theta energy: -57.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -590.661132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.661132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.661132 (E_RNA) where: Base-Base interactions energy: -394.050 where: short stacking energy: -179.146 Base-Backbone interact. energy: -0.971 local terms energy: -195.639946 where: bonds (distance) C4'-P energy: -43.992 bonds (distance) P-C4' energy: -46.432 flat angles C4'-P-C4' energy: -44.961 flat angles P-C4'-P energy: -15.549 tors. eta vs tors. theta energy: -44.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -529.829541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.829541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.829541 (E_RNA) where: Base-Base interactions energy: -332.959 where: short stacking energy: -155.639 Base-Backbone interact. energy: -1.836 local terms energy: -195.034682 where: bonds (distance) C4'-P energy: -50.379 bonds (distance) P-C4' energy: -46.414 flat angles C4'-P-C4' energy: -46.143 flat angles P-C4'-P energy: -23.528 tors. eta vs tors. theta energy: -28.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -546.321461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.321461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.321461 (E_RNA) where: Base-Base interactions energy: -350.988 where: short stacking energy: -164.463 Base-Backbone interact. energy: -1.524 local terms energy: -193.809249 where: bonds (distance) C4'-P energy: -43.935 bonds (distance) P-C4' energy: -53.106 flat angles C4'-P-C4' energy: -45.391 flat angles P-C4'-P energy: -9.834 tors. eta vs tors. theta energy: -41.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -420.580316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.580316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.580316 (E_RNA) where: Base-Base interactions energy: -261.154 where: short stacking energy: -137.003 Base-Backbone interact. energy: 0.581 local terms energy: -160.007444 where: bonds (distance) C4'-P energy: -44.259 bonds (distance) P-C4' energy: -41.882 flat angles C4'-P-C4' energy: -36.471 flat angles P-C4'-P energy: -23.692 tors. eta vs tors. theta energy: -13.704 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: 2 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -206.947118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.947118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.947118 (E_RNA) where: Base-Base interactions energy: -58.640 where: short stacking energy: -51.611 Base-Backbone interact. energy: -0.660 local terms energy: -147.647459 where: bonds (distance) C4'-P energy: -35.714 bonds (distance) P-C4' energy: -44.833 flat angles C4'-P-C4' energy: -39.749 flat angles P-C4'-P energy: -34.673 tors. eta vs tors. theta energy: 7.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -902.439079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.439079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.439079 (E_RNA) where: Base-Base interactions energy: -627.047 where: short stacking energy: -263.640 Base-Backbone interact. energy: -2.926 local terms energy: -272.465751 where: bonds (distance) C4'-P energy: -54.009 bonds (distance) P-C4' energy: -53.667 flat angles C4'-P-C4' energy: -55.575 flat angles P-C4'-P energy: -35.735 tors. eta vs tors. theta energy: -73.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -866.305466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.305466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.305466 (E_RNA) where: Base-Base interactions energy: -592.422 where: short stacking energy: -258.570 Base-Backbone interact. energy: -1.438 local terms energy: -272.445541 where: bonds (distance) C4'-P energy: -55.005 bonds (distance) P-C4' energy: -53.541 flat angles C4'-P-C4' energy: -50.750 flat angles P-C4'-P energy: -39.574 tors. eta vs tors. theta energy: -73.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -787.963575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.963575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.963575 (E_RNA) where: Base-Base interactions energy: -537.689 where: short stacking energy: -246.414 Base-Backbone interact. energy: -0.223 local terms energy: -250.051219 where: bonds (distance) C4'-P energy: -47.709 bonds (distance) P-C4' energy: -46.955 flat angles C4'-P-C4' energy: -52.622 flat angles P-C4'-P energy: -31.472 tors. eta vs tors. theta energy: -71.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -754.996042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.996042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.996042 (E_RNA) where: Base-Base interactions energy: -495.814 where: short stacking energy: -225.465 Base-Backbone interact. energy: -0.304 local terms energy: -258.877481 where: bonds (distance) C4'-P energy: -49.226 bonds (distance) P-C4' energy: -46.521 flat angles C4'-P-C4' energy: -55.187 flat angles P-C4'-P energy: -40.291 tors. eta vs tors. theta energy: -67.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -712.117118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.117118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.117118 (E_RNA) where: Base-Base interactions energy: -468.970 where: short stacking energy: -229.989 Base-Backbone interact. energy: 1.561 local terms energy: -244.708428 where: bonds (distance) C4'-P energy: -45.902 bonds (distance) P-C4' energy: -48.715 flat angles C4'-P-C4' energy: -53.632 flat angles P-C4'-P energy: -29.405 tors. eta vs tors. theta energy: -67.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -587.271837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.271837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.271837 (E_RNA) where: Base-Base interactions energy: -384.626 where: short stacking energy: -179.856 Base-Backbone interact. energy: -1.027 local terms energy: -201.618559 where: bonds (distance) C4'-P energy: -38.771 bonds (distance) P-C4' energy: -42.163 flat angles C4'-P-C4' energy: -48.305 flat angles P-C4'-P energy: -32.006 tors. eta vs tors. theta energy: -40.373 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: 206 Temperature: 1.200000 Total energy: -554.245346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.245346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.245346 (E_RNA) where: Base-Base interactions energy: -345.735 where: short stacking energy: -174.319 Base-Backbone interact. energy: -2.691 local terms energy: -205.819443 where: bonds (distance) C4'-P energy: -37.082 bonds (distance) P-C4' energy: -49.211 flat angles C4'-P-C4' energy: -45.497 flat angles P-C4'-P energy: -34.556 tors. eta vs tors. theta energy: -39.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -531.079557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.079557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.079557 (E_RNA) where: Base-Base interactions energy: -318.893 where: short stacking energy: -145.385 Base-Backbone interact. energy: -0.926 local terms energy: -211.260470 where: bonds (distance) C4'-P energy: -48.601 bonds (distance) P-C4' energy: -49.074 flat angles C4'-P-C4' energy: -51.739 flat angles P-C4'-P energy: -27.287 tors. eta vs tors. theta energy: -34.560 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: 4 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -411.593909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.593909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.593909 (E_RNA) where: Base-Base interactions energy: -233.022 where: short stacking energy: -118.270 Base-Backbone interact. energy: 0.314 local terms energy: -178.885657 where: bonds (distance) C4'-P energy: -42.985 bonds (distance) P-C4' energy: -39.712 flat angles C4'-P-C4' energy: -51.076 flat angles P-C4'-P energy: -28.169 tors. eta vs tors. theta energy: -16.943 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: 10, replica: 2 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -228.456598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.456598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.456598 (E_RNA) where: Base-Base interactions energy: -77.165 where: short stacking energy: -69.693 Base-Backbone interact. energy: -0.478 local terms energy: -150.814251 where: bonds (distance) C4'-P energy: -46.479 bonds (distance) P-C4' energy: -41.990 flat angles C4'-P-C4' energy: -38.597 flat angles P-C4'-P energy: -18.220 tors. eta vs tors. theta energy: -5.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -908.500122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.500122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.500122 (E_RNA) where: Base-Base interactions energy: -634.880 where: short stacking energy: -256.869 Base-Backbone interact. energy: 0.952 local terms energy: -274.572015 where: bonds (distance) C4'-P energy: -52.355 bonds (distance) P-C4' energy: -46.821 flat angles C4'-P-C4' energy: -63.090 flat angles P-C4'-P energy: -41.565 tors. eta vs tors. theta energy: -70.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -824.377080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.377080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.377080 (E_RNA) where: Base-Base interactions energy: -562.998 where: short stacking energy: -238.373 Base-Backbone interact. energy: 0.190 local terms energy: -261.568733 where: bonds (distance) C4'-P energy: -45.078 bonds (distance) P-C4' energy: -50.874 flat angles C4'-P-C4' energy: -59.012 flat angles P-C4'-P energy: -36.989 tors. eta vs tors. theta energy: -69.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -830.585461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.585461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.585461 (E_RNA) where: Base-Base interactions energy: -568.005 where: short stacking energy: -243.829 Base-Backbone interact. energy: -4.437 local terms energy: -258.143648 where: bonds (distance) C4'-P energy: -46.307 bonds (distance) P-C4' energy: -52.435 flat angles C4'-P-C4' energy: -51.104 flat angles P-C4'-P energy: -38.999 tors. eta vs tors. theta energy: -69.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -728.122624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.122624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.122624 (E_RNA) where: Base-Base interactions energy: -489.621 where: short stacking energy: -207.892 Base-Backbone interact. energy: -1.216 local terms energy: -237.284908 where: bonds (distance) C4'-P energy: -47.964 bonds (distance) P-C4' energy: -46.770 flat angles C4'-P-C4' energy: -48.134 flat angles P-C4'-P energy: -33.765 tors. eta vs tors. theta energy: -60.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -711.610673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.610673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.610673 (E_RNA) where: Base-Base interactions energy: -472.666 where: short stacking energy: -213.688 Base-Backbone interact. energy: 0.257 local terms energy: -239.201668 where: bonds (distance) C4'-P energy: -55.561 bonds (distance) P-C4' energy: -36.839 flat angles C4'-P-C4' energy: -52.456 flat angles P-C4'-P energy: -37.366 tors. eta vs tors. theta energy: -56.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -564.708917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.708917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.708917 (E_RNA) where: Base-Base interactions energy: -356.583 where: short stacking energy: -190.737 Base-Backbone interact. energy: -0.730 local terms energy: -207.395324 where: bonds (distance) C4'-P energy: -41.645 bonds (distance) P-C4' energy: -43.575 flat angles C4'-P-C4' energy: -40.295 flat angles P-C4'-P energy: -31.428 tors. eta vs tors. theta energy: -50.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -528.357583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.357583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.357583 (E_RNA) where: Base-Base interactions energy: -342.904 where: short stacking energy: -158.564 Base-Backbone interact. energy: 0.489 local terms energy: -185.942195 where: bonds (distance) C4'-P energy: -45.974 bonds (distance) P-C4' energy: -40.344 flat angles C4'-P-C4' energy: -35.928 flat angles P-C4'-P energy: -20.806 tors. eta vs tors. theta energy: -42.891 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: 7 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -493.328268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.328268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.328268 (E_RNA) where: Base-Base interactions energy: -300.603 where: short stacking energy: -150.066 Base-Backbone interact. energy: -0.380 local terms energy: -192.344831 where: bonds (distance) C4'-P energy: -45.737 bonds (distance) P-C4' energy: -46.008 flat angles C4'-P-C4' energy: -46.714 flat angles P-C4'-P energy: -23.127 tors. eta vs tors. theta energy: -30.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -417.507155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.507155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.507155 (E_RNA) where: Base-Base interactions energy: -236.292 where: short stacking energy: -122.864 Base-Backbone interact. energy: -1.380 local terms energy: -179.834871 where: bonds (distance) C4'-P energy: -41.891 bonds (distance) P-C4' energy: -43.046 flat angles C4'-P-C4' energy: -42.367 flat angles P-C4'-P energy: -33.637 tors. eta vs tors. theta energy: -18.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -222.269664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.269664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.269664 (E_RNA) where: Base-Base interactions energy: -89.385 where: short stacking energy: -80.572 Base-Backbone interact. energy: -2.488 local terms energy: -130.396907 where: bonds (distance) C4'-P energy: -39.455 bonds (distance) P-C4' energy: -39.777 flat angles C4'-P-C4' energy: -37.999 flat angles P-C4'-P energy: -15.155 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: 1, replica: 3 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -904.653749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.653749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.653749 (E_RNA) where: Base-Base interactions energy: -626.039 where: short stacking energy: -256.352 Base-Backbone interact. energy: -2.400 local terms energy: -276.214971 where: bonds (distance) C4'-P energy: -53.583 bonds (distance) P-C4' energy: -47.919 flat angles C4'-P-C4' energy: -55.849 flat angles P-C4'-P energy: -47.422 tors. eta vs tors. theta energy: -71.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -844.549377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.549377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.549377 (E_RNA) where: Base-Base interactions energy: -567.969 where: short stacking energy: -250.239 Base-Backbone interact. energy: -1.159 local terms energy: -275.421548 where: bonds (distance) C4'-P energy: -54.741 bonds (distance) P-C4' energy: -48.312 flat angles C4'-P-C4' energy: -56.973 flat angles P-C4'-P energy: -40.381 tors. eta vs tors. theta energy: -75.016 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: 3, replica: 8 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -851.663309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.663309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.663309 (E_RNA) where: Base-Base interactions energy: -575.686 where: short stacking energy: -241.836 Base-Backbone interact. energy: -1.935 local terms energy: -274.042843 where: bonds (distance) C4'-P energy: -57.244 bonds (distance) P-C4' energy: -44.850 flat angles C4'-P-C4' energy: -58.619 flat angles P-C4'-P energy: -38.811 tors. eta vs tors. theta energy: -74.518 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: 6 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -749.528000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.528000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.528000 (E_RNA) where: Base-Base interactions energy: -512.568 where: short stacking energy: -205.257 Base-Backbone interact. energy: -0.218 local terms energy: -236.741533 where: bonds (distance) C4'-P energy: -39.214 bonds (distance) P-C4' energy: -47.742 flat angles C4'-P-C4' energy: -54.761 flat angles P-C4'-P energy: -33.223 tors. eta vs tors. theta energy: -61.800 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: 208 Temperature: 1.100000 Total energy: -712.544900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.544900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.544900 (E_RNA) where: Base-Base interactions energy: -472.260 where: short stacking energy: -208.347 Base-Backbone interact. energy: 1.071 local terms energy: -241.355887 where: bonds (distance) C4'-P energy: -53.883 bonds (distance) P-C4' energy: -48.102 flat angles C4'-P-C4' energy: -50.982 flat angles P-C4'-P energy: -31.381 tors. eta vs tors. theta energy: -57.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -552.460193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.460193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.460193 (E_RNA) where: Base-Base interactions energy: -337.964 where: short stacking energy: -175.769 Base-Backbone interact. energy: -0.157 local terms energy: -214.339173 where: bonds (distance) C4'-P energy: -53.874 bonds (distance) P-C4' energy: -50.607 flat angles C4'-P-C4' energy: -50.610 flat angles P-C4'-P energy: -26.495 tors. eta vs tors. theta energy: -32.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -510.586091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.586091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.586091 (E_RNA) where: Base-Base interactions energy: -308.984 where: short stacking energy: -135.763 Base-Backbone interact. energy: -0.920 local terms energy: -200.682283 where: bonds (distance) C4'-P energy: -48.622 bonds (distance) P-C4' energy: -42.712 flat angles C4'-P-C4' energy: -50.233 flat angles P-C4'-P energy: -37.287 tors. eta vs tors. theta energy: -21.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -502.204102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.204102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.204102 (E_RNA) where: Base-Base interactions energy: -320.950 where: short stacking energy: -158.277 Base-Backbone interact. energy: -3.428 local terms energy: -177.826551 where: bonds (distance) C4'-P energy: -49.160 bonds (distance) P-C4' energy: -42.412 flat angles C4'-P-C4' energy: -35.468 flat angles P-C4'-P energy: -20.429 tors. eta vs tors. theta energy: -30.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -365.162015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.162015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.162015 (E_RNA) where: Base-Base interactions energy: -204.569 where: short stacking energy: -108.707 Base-Backbone interact. energy: -1.133 local terms energy: -159.460547 where: bonds (distance) C4'-P energy: -47.261 bonds (distance) P-C4' energy: -43.669 flat angles C4'-P-C4' energy: -45.187 flat angles P-C4'-P energy: -11.663 tors. eta vs tors. theta energy: -11.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -218.137437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.137437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.137437 (E_RNA) where: Base-Base interactions energy: -75.902 where: short stacking energy: -70.035 Base-Backbone interact. energy: 0.426 local terms energy: -142.661098 where: bonds (distance) C4'-P energy: -33.114 bonds (distance) P-C4' energy: -45.055 flat angles C4'-P-C4' energy: -42.249 flat angles P-C4'-P energy: -21.489 tors. eta vs tors. theta energy: -0.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -905.654973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.654973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.654973 (E_RNA) where: Base-Base interactions energy: -636.521 where: short stacking energy: -249.279 Base-Backbone interact. energy: -0.302 local terms energy: -268.831965 where: bonds (distance) C4'-P energy: -59.121 bonds (distance) P-C4' energy: -50.323 flat angles C4'-P-C4' energy: -52.406 flat angles P-C4'-P energy: -44.278 tors. eta vs tors. theta energy: -62.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -876.416784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.416784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.416784 (E_RNA) where: Base-Base interactions energy: -602.965 where: short stacking energy: -265.423 Base-Backbone interact. energy: -2.858 local terms energy: -270.593583 where: bonds (distance) C4'-P energy: -47.551 bonds (distance) P-C4' energy: -48.957 flat angles C4'-P-C4' energy: -60.550 flat angles P-C4'-P energy: -36.922 tors. eta vs tors. theta energy: -76.613 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: 1 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -804.051440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.051440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.051440 (E_RNA) where: Base-Base interactions energy: -544.160 where: short stacking energy: -243.944 Base-Backbone interact. energy: -0.320 local terms energy: -259.572253 where: bonds (distance) C4'-P energy: -49.122 bonds (distance) P-C4' energy: -47.397 flat angles C4'-P-C4' energy: -57.210 flat angles P-C4'-P energy: -35.872 tors. eta vs tors. theta energy: -69.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -781.276708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.276708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.276708 (E_RNA) where: Base-Base interactions energy: -529.411 where: short stacking energy: -223.732 Base-Backbone interact. energy: -1.242 local terms energy: -250.623732 where: bonds (distance) C4'-P energy: -54.663 bonds (distance) P-C4' energy: -43.459 flat angles C4'-P-C4' energy: -47.420 flat angles P-C4'-P energy: -40.160 tors. eta vs tors. theta energy: -64.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -693.210905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.210905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.210905 (E_RNA) where: Base-Base interactions energy: -442.045 where: short stacking energy: -203.877 Base-Backbone interact. energy: -1.327 local terms energy: -249.838846 where: bonds (distance) C4'-P energy: -53.757 bonds (distance) P-C4' energy: -54.596 flat angles C4'-P-C4' energy: -47.132 flat angles P-C4'-P energy: -35.795 tors. eta vs tors. theta energy: -58.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -561.727902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.727902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.727902 (E_RNA) where: Base-Base interactions energy: -361.566 where: short stacking energy: -173.717 Base-Backbone interact. energy: -0.693 local terms energy: -199.468683 where: bonds (distance) C4'-P energy: -36.670 bonds (distance) P-C4' energy: -48.977 flat angles C4'-P-C4' energy: -53.753 flat angles P-C4'-P energy: -28.890 tors. eta vs tors. theta energy: -31.179 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: 7, replica: 10 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -545.810363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.810363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.810363 (E_RNA) where: Base-Base interactions energy: -334.656 where: short stacking energy: -154.762 Base-Backbone interact. energy: -0.416 local terms energy: -210.738116 where: bonds (distance) C4'-P energy: -45.377 bonds (distance) P-C4' energy: -39.845 flat angles C4'-P-C4' energy: -50.929 flat angles P-C4'-P energy: -34.195 tors. eta vs tors. theta energy: -40.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -504.595518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.595518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.595518 (E_RNA) where: Base-Base interactions energy: -311.091 where: short stacking energy: -138.619 Base-Backbone interact. energy: -2.932 local terms energy: -190.572011 where: bonds (distance) C4'-P energy: -44.542 bonds (distance) P-C4' energy: -42.132 flat angles C4'-P-C4' energy: -47.544 flat angles P-C4'-P energy: -23.409 tors. eta vs tors. theta energy: -32.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -428.956664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.956664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.956664 (E_RNA) where: Base-Base interactions energy: -257.854 where: short stacking energy: -98.172 Base-Backbone interact. energy: -1.099 local terms energy: -170.003500 where: bonds (distance) C4'-P energy: -38.891 bonds (distance) P-C4' energy: -47.095 flat angles C4'-P-C4' energy: -44.672 flat angles P-C4'-P energy: -18.670 tors. eta vs tors. theta energy: -20.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -243.254673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.254673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.254673 (E_RNA) where: Base-Base interactions energy: -94.956 where: short stacking energy: -69.143 Base-Backbone interact. energy: -1.205 local terms energy: -147.093204 where: bonds (distance) C4'-P energy: -38.528 bonds (distance) P-C4' energy: -50.952 flat angles C4'-P-C4' energy: -41.026 flat angles P-C4'-P energy: -29.926 tors. eta vs tors. theta energy: 13.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -906.509912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.509912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.509912 (E_RNA) where: Base-Base interactions energy: -635.291 where: short stacking energy: -250.968 Base-Backbone interact. energy: -2.676 local terms energy: -268.542554 where: bonds (distance) C4'-P energy: -47.942 bonds (distance) P-C4' energy: -49.326 flat angles C4'-P-C4' energy: -58.064 flat angles P-C4'-P energy: -43.642 tors. eta vs tors. theta energy: -69.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -868.496374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.496374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.496374 (E_RNA) where: Base-Base interactions energy: -596.369 where: short stacking energy: -256.302 Base-Backbone interact. energy: -0.793 local terms energy: -271.333805 where: bonds (distance) C4'-P energy: -37.134 bonds (distance) P-C4' energy: -56.533 flat angles C4'-P-C4' energy: -60.400 flat angles P-C4'-P energy: -39.713 tors. eta vs tors. theta energy: -77.553 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: 3, replica: 1 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -816.135586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.135586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.135586 (E_RNA) where: Base-Base interactions energy: -561.148 where: short stacking energy: -254.910 Base-Backbone interact. energy: -0.131 local terms energy: -254.856277 where: bonds (distance) C4'-P energy: -49.586 bonds (distance) P-C4' energy: -46.362 flat angles C4'-P-C4' energy: -56.517 flat angles P-C4'-P energy: -32.130 tors. eta vs tors. theta energy: -70.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -747.906103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.906103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.906103 (E_RNA) where: Base-Base interactions energy: -501.083 where: short stacking energy: -200.675 Base-Backbone interact. energy: -0.798 local terms energy: -246.025938 where: bonds (distance) C4'-P energy: -51.900 bonds (distance) P-C4' energy: -52.418 flat angles C4'-P-C4' energy: -44.142 flat angles P-C4'-P energy: -40.344 tors. eta vs tors. theta energy: -57.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -689.739614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.739614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.739614 (E_RNA) where: Base-Base interactions energy: -460.683 where: short stacking energy: -204.035 Base-Backbone interact. energy: -0.397 local terms energy: -228.660252 where: bonds (distance) C4'-P energy: -48.039 bonds (distance) P-C4' energy: -48.161 flat angles C4'-P-C4' energy: -55.526 flat angles P-C4'-P energy: -26.982 tors. eta vs tors. theta energy: -49.953 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: 6, replica: 7 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -542.756261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.756261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.756261 (E_RNA) where: Base-Base interactions energy: -337.163 where: short stacking energy: -153.896 Base-Backbone interact. energy: -1.506 local terms energy: -204.086767 where: bonds (distance) C4'-P energy: -36.386 bonds (distance) P-C4' energy: -51.954 flat angles C4'-P-C4' energy: -53.607 flat angles P-C4'-P energy: -36.963 tors. eta vs tors. theta energy: -25.176 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: 9 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -562.533944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.533944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.533944 (E_RNA) where: Base-Base interactions energy: -365.781 where: short stacking energy: -169.225 Base-Backbone interact. energy: -1.765 local terms energy: -194.987580 where: bonds (distance) C4'-P energy: -26.684 bonds (distance) P-C4' energy: -45.168 flat angles C4'-P-C4' energy: -50.449 flat angles P-C4'-P energy: -39.954 tors. eta vs tors. theta energy: -32.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -488.667709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.667709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.667709 (E_RNA) where: Base-Base interactions energy: -291.706 where: short stacking energy: -141.164 Base-Backbone interact. energy: -1.598 local terms energy: -195.363957 where: bonds (distance) C4'-P energy: -41.666 bonds (distance) P-C4' energy: -47.152 flat angles C4'-P-C4' energy: -47.096 flat angles P-C4'-P energy: -36.513 tors. eta vs tors. theta energy: -22.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -377.034132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.034132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.034132 (E_RNA) where: Base-Base interactions energy: -221.937 where: short stacking energy: -108.778 Base-Backbone interact. energy: 1.077 local terms energy: -156.174716 where: bonds (distance) C4'-P energy: -47.502 bonds (distance) P-C4' energy: -46.023 flat angles C4'-P-C4' energy: -50.174 flat angles P-C4'-P energy: -13.980 tors. eta vs tors. theta energy: 1.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -228.472905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.472905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.472905 (E_RNA) where: Base-Base interactions energy: -78.261 where: short stacking energy: -48.418 Base-Backbone interact. energy: -0.445 local terms energy: -149.766176 where: bonds (distance) C4'-P energy: -43.865 bonds (distance) P-C4' energy: -54.301 flat angles C4'-P-C4' energy: -48.115 flat angles P-C4'-P energy: -14.186 tors. eta vs tors. theta energy: 10.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -910.503574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.503574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.503574 (E_RNA) where: Base-Base interactions energy: -639.127 where: short stacking energy: -252.142 Base-Backbone interact. energy: -1.464 local terms energy: -269.913204 where: bonds (distance) C4'-P energy: -51.550 bonds (distance) P-C4' energy: -51.845 flat angles C4'-P-C4' energy: -57.776 flat angles P-C4'-P energy: -41.113 tors. eta vs tors. theta energy: -67.629 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: 8 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -862.102592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.102592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.102592 (E_RNA) where: Base-Base interactions energy: -607.627 where: short stacking energy: -261.433 Base-Backbone interact. energy: -2.113 local terms energy: -252.362018 where: bonds (distance) C4'-P energy: -44.304 bonds (distance) P-C4' energy: -50.678 flat angles C4'-P-C4' energy: -52.075 flat angles P-C4'-P energy: -32.115 tors. eta vs tors. theta energy: -73.190 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: 1 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -799.147470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.147470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.147470 (E_RNA) where: Base-Base interactions energy: -542.913 where: short stacking energy: -230.315 Base-Backbone interact. energy: -1.486 local terms energy: -254.748687 where: bonds (distance) C4'-P energy: -46.412 bonds (distance) P-C4' energy: -44.385 flat angles C4'-P-C4' energy: -58.742 flat angles P-C4'-P energy: -35.853 tors. eta vs tors. theta energy: -69.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -729.087924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.087924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.087924 (E_RNA) where: Base-Base interactions energy: -478.392 where: short stacking energy: -214.066 Base-Backbone interact. energy: 0.395 local terms energy: -251.090838 where: bonds (distance) C4'-P energy: -38.572 bonds (distance) P-C4' energy: -53.110 flat angles C4'-P-C4' energy: -56.735 flat angles P-C4'-P energy: -34.653 tors. eta vs tors. theta energy: -68.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -690.078957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.078957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.078957 (E_RNA) where: Base-Base interactions energy: -473.666 where: short stacking energy: -224.251 Base-Backbone interact. energy: -2.506 local terms energy: -213.907219 where: bonds (distance) C4'-P energy: -30.389 bonds (distance) P-C4' energy: -41.394 flat angles C4'-P-C4' energy: -52.405 flat angles P-C4'-P energy: -26.167 tors. eta vs tors. theta energy: -63.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -655.351460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.351460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.351460 (E_RNA) where: Base-Base interactions energy: -437.532 where: short stacking energy: -187.612 Base-Backbone interact. energy: -1.646 local terms energy: -216.173554 where: bonds (distance) C4'-P energy: -45.191 bonds (distance) P-C4' energy: -42.345 flat angles C4'-P-C4' energy: -48.240 flat angles P-C4'-P energy: -35.097 tors. eta vs tors. theta energy: -45.301 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: 7 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -529.181766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.181766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.181766 (E_RNA) where: Base-Base interactions energy: -329.296 where: short stacking energy: -148.684 Base-Backbone interact. energy: 1.370 local terms energy: -201.255944 where: bonds (distance) C4'-P energy: -52.705 bonds (distance) P-C4' energy: -45.052 flat angles C4'-P-C4' energy: -38.922 flat angles P-C4'-P energy: -27.711 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: 8, replica: 10 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -479.437411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.437411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.437411 (E_RNA) where: Base-Base interactions energy: -289.158 where: short stacking energy: -137.212 Base-Backbone interact. energy: 2.094 local terms energy: -192.373159 where: bonds (distance) C4'-P energy: -44.398 bonds (distance) P-C4' energy: -50.841 flat angles C4'-P-C4' energy: -38.271 flat angles P-C4'-P energy: -25.270 tors. eta vs tors. theta energy: -33.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -317.464618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.464618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.464618 (E_RNA) where: Base-Base interactions energy: -171.098 where: short stacking energy: -86.816 Base-Backbone interact. energy: -2.722 local terms energy: -143.644693 where: bonds (distance) C4'-P energy: -37.494 bonds (distance) P-C4' energy: -36.717 flat angles C4'-P-C4' energy: -47.650 flat angles P-C4'-P energy: -18.415 tors. eta vs tors. theta energy: -3.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -213.402972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.402972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.402972 (E_RNA) where: Base-Base interactions energy: -80.039 where: short stacking energy: -64.024 Base-Backbone interact. energy: -1.256 local terms energy: -132.108090 where: bonds (distance) C4'-P energy: -45.486 bonds (distance) P-C4' energy: -40.841 flat angles C4'-P-C4' energy: -29.647 flat angles P-C4'-P energy: -28.651 tors. eta vs tors. theta energy: 12.517 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: 3 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -905.200792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.200792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.200792 (E_RNA) where: Base-Base interactions energy: -637.524 where: short stacking energy: -248.942 Base-Backbone interact. energy: -2.487 local terms energy: -265.189982 where: bonds (distance) C4'-P energy: -41.624 bonds (distance) P-C4' energy: -55.224 flat angles C4'-P-C4' energy: -56.503 flat angles P-C4'-P energy: -40.485 tors. eta vs tors. theta energy: -71.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -861.479756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.479756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.479756 (E_RNA) where: Base-Base interactions energy: -600.140 where: short stacking energy: -242.799 Base-Backbone interact. energy: -1.570 local terms energy: -259.770109 where: bonds (distance) C4'-P energy: -40.465 bonds (distance) P-C4' energy: -58.698 flat angles C4'-P-C4' energy: -59.121 flat angles P-C4'-P energy: -34.696 tors. eta vs tors. theta energy: -66.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -819.654110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.654110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.654110 (E_RNA) where: Base-Base interactions energy: -565.659 where: short stacking energy: -233.983 Base-Backbone interact. energy: -0.637 local terms energy: -253.358467 where: bonds (distance) C4'-P energy: -38.581 bonds (distance) P-C4' energy: -52.615 flat angles C4'-P-C4' energy: -53.480 flat angles P-C4'-P energy: -33.440 tors. eta vs tors. theta energy: -75.242 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: 212 Temperature: 1.050000 Total energy: -749.225388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.225388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.225388 (E_RNA) where: Base-Base interactions energy: -505.751 where: short stacking energy: -235.214 Base-Backbone interact. energy: -0.895 local terms energy: -242.579155 where: bonds (distance) C4'-P energy: -44.575 bonds (distance) P-C4' energy: -43.714 flat angles C4'-P-C4' energy: -51.492 flat angles P-C4'-P energy: -36.415 tors. eta vs tors. theta energy: -66.383 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: 5 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -707.387045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.387045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.387045 (E_RNA) where: Base-Base interactions energy: -470.158 where: short stacking energy: -223.194 Base-Backbone interact. energy: -1.649 local terms energy: -235.579247 where: bonds (distance) C4'-P energy: -54.495 bonds (distance) P-C4' energy: -41.502 flat angles C4'-P-C4' energy: -45.610 flat angles P-C4'-P energy: -37.712 tors. eta vs tors. theta energy: -56.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -676.841336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.841336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.841336 (E_RNA) where: Base-Base interactions energy: -459.737 where: short stacking energy: -208.603 Base-Backbone interact. energy: -1.421 local terms energy: -215.683371 where: bonds (distance) C4'-P energy: -46.158 bonds (distance) P-C4' energy: -38.789 flat angles C4'-P-C4' energy: -44.639 flat angles P-C4'-P energy: -34.081 tors. eta vs tors. theta energy: -52.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -519.551533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.551533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.551533 (E_RNA) where: Base-Base interactions energy: -335.405 where: short stacking energy: -168.847 Base-Backbone interact. energy: 0.196 local terms energy: -184.342987 where: bonds (distance) C4'-P energy: -41.324 bonds (distance) P-C4' energy: -42.950 flat angles C4'-P-C4' energy: -39.115 flat angles P-C4'-P energy: -24.864 tors. eta vs tors. theta energy: -36.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -512.657618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.657618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.657618 (E_RNA) where: Base-Base interactions energy: -316.653 where: short stacking energy: -130.452 Base-Backbone interact. energy: -0.472 local terms energy: -195.533317 where: bonds (distance) C4'-P energy: -43.888 bonds (distance) P-C4' energy: -42.893 flat angles C4'-P-C4' energy: -52.712 flat angles P-C4'-P energy: -29.444 tors. eta vs tors. theta energy: -26.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -245.351452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.351452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.351452 (E_RNA) where: Base-Base interactions energy: -97.583 where: short stacking energy: -85.153 Base-Backbone interact. energy: -0.755 local terms energy: -147.012952 where: bonds (distance) C4'-P energy: -35.549 bonds (distance) P-C4' energy: -45.128 flat angles C4'-P-C4' energy: -42.882 flat angles P-C4'-P energy: -17.955 tors. eta vs tors. theta energy: -5.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -284.488173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.488173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.488173 (E_RNA) where: Base-Base interactions energy: -127.671 where: short stacking energy: -78.623 Base-Backbone interact. energy: 0.636 local terms energy: -157.452932 where: bonds (distance) C4'-P energy: -40.015 bonds (distance) P-C4' energy: -43.767 flat angles C4'-P-C4' energy: -29.343 flat angles P-C4'-P energy: -35.456 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: 1, replica: 3 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -907.957655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.957655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.957655 (E_RNA) where: Base-Base interactions energy: -638.130 where: short stacking energy: -246.013 Base-Backbone interact. energy: -2.452 local terms energy: -267.375788 where: bonds (distance) C4'-P energy: -49.565 bonds (distance) P-C4' energy: -51.407 flat angles C4'-P-C4' energy: -57.182 flat angles P-C4'-P energy: -35.523 tors. eta vs tors. theta energy: -73.699 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: 8 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -832.055454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.055454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.055454 (E_RNA) where: Base-Base interactions energy: -572.328 where: short stacking energy: -214.714 Base-Backbone interact. energy: -1.738 local terms energy: -257.989356 where: bonds (distance) C4'-P energy: -37.591 bonds (distance) P-C4' energy: -62.244 flat angles C4'-P-C4' energy: -58.062 flat angles P-C4'-P energy: -36.797 tors. eta vs tors. theta energy: -63.296 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: 1 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -806.147660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.147660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.147660 (E_RNA) where: Base-Base interactions energy: -551.761 where: short stacking energy: -227.328 Base-Backbone interact. energy: -0.508 local terms energy: -253.878847 where: bonds (distance) C4'-P energy: -51.671 bonds (distance) P-C4' energy: -49.653 flat angles C4'-P-C4' energy: -57.389 flat angles P-C4'-P energy: -33.120 tors. eta vs tors. theta energy: -62.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -758.354844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.354844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.354844 (E_RNA) where: Base-Base interactions energy: -491.215 where: short stacking energy: -229.558 Base-Backbone interact. energy: -0.997 local terms energy: -266.143357 where: bonds (distance) C4'-P energy: -48.536 bonds (distance) P-C4' energy: -53.106 flat angles C4'-P-C4' energy: -57.369 flat angles P-C4'-P energy: -39.051 tors. eta vs tors. theta energy: -68.082 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: 5 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -709.436501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.436501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.436501 (E_RNA) where: Base-Base interactions energy: -474.341 where: short stacking energy: -225.006 Base-Backbone interact. energy: 2.213 local terms energy: -237.307647 where: bonds (distance) C4'-P energy: -38.968 bonds (distance) P-C4' energy: -51.298 flat angles C4'-P-C4' energy: -52.853 flat angles P-C4'-P energy: -26.149 tors. eta vs tors. theta energy: -68.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -663.977358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.977358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.977358 (E_RNA) where: Base-Base interactions energy: -451.170 where: short stacking energy: -206.113 Base-Backbone interact. energy: 0.302 local terms energy: -213.109567 where: bonds (distance) C4'-P energy: -36.178 bonds (distance) P-C4' energy: -44.754 flat angles C4'-P-C4' energy: -45.976 flat angles P-C4'-P energy: -32.328 tors. eta vs tors. theta energy: -53.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -520.288895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.288895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.288895 (E_RNA) where: Base-Base interactions energy: -319.607 where: short stacking energy: -142.599 Base-Backbone interact. energy: -1.645 local terms energy: -199.037286 where: bonds (distance) C4'-P energy: -47.433 bonds (distance) P-C4' energy: -50.976 flat angles C4'-P-C4' energy: -48.759 flat angles P-C4'-P energy: -32.444 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: 8, replica: 7 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -537.251925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.251925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.251925 (E_RNA) where: Base-Base interactions energy: -328.512 where: short stacking energy: -160.124 Base-Backbone interact. energy: 0.922 local terms energy: -209.661663 where: bonds (distance) C4'-P energy: -46.838 bonds (distance) P-C4' energy: -53.645 flat angles C4'-P-C4' energy: -48.814 flat angles P-C4'-P energy: -22.908 tors. eta vs tors. theta energy: -37.456 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: 9, replica: 2 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -258.745324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.745324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.745324 (E_RNA) where: Base-Base interactions energy: -110.714 where: short stacking energy: -77.172 Base-Backbone interact. energy: -0.824 local terms energy: -147.206660 where: bonds (distance) C4'-P energy: -37.897 bonds (distance) P-C4' energy: -56.509 flat angles C4'-P-C4' energy: -27.316 flat angles P-C4'-P energy: -20.509 tors. eta vs tors. theta energy: -4.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -299.566231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.566231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.566231 (E_RNA) where: Base-Base interactions energy: -149.941 where: short stacking energy: -85.865 Base-Backbone interact. energy: 2.090 local terms energy: -151.715730 where: bonds (distance) C4'-P energy: -38.266 bonds (distance) P-C4' energy: -40.208 flat angles C4'-P-C4' energy: -43.434 flat angles P-C4'-P energy: -23.028 tors. eta vs tors. theta energy: -6.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -905.426533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.426533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.426533 (E_RNA) where: Base-Base interactions energy: -637.934 where: short stacking energy: -251.717 Base-Backbone interact. energy: 1.826 local terms energy: -269.318451 where: bonds (distance) C4'-P energy: -54.356 bonds (distance) P-C4' energy: -49.911 flat angles C4'-P-C4' energy: -59.274 flat angles P-C4'-P energy: -40.584 tors. eta vs tors. theta energy: -65.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -846.849229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.849229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.849229 (E_RNA) where: Base-Base interactions energy: -583.453 where: short stacking energy: -235.650 Base-Backbone interact. energy: -1.717 local terms energy: -261.679015 where: bonds (distance) C4'-P energy: -53.913 bonds (distance) P-C4' energy: -50.661 flat angles C4'-P-C4' energy: -54.820 flat angles P-C4'-P energy: -37.581 tors. eta vs tors. theta energy: -64.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -778.798121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.798121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.798121 (E_RNA) where: Base-Base interactions energy: -520.128 where: short stacking energy: -225.206 Base-Backbone interact. energy: -0.263 local terms energy: -258.406675 where: bonds (distance) C4'-P energy: -55.508 bonds (distance) P-C4' energy: -51.505 flat angles C4'-P-C4' energy: -50.749 flat angles P-C4'-P energy: -39.747 tors. eta vs tors. theta energy: -60.898 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: 4, replica: 1 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -782.563557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.563557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.563557 (E_RNA) where: Base-Base interactions energy: -525.585 where: short stacking energy: -235.857 Base-Backbone interact. energy: -0.147 local terms energy: -256.830951 where: bonds (distance) C4'-P energy: -32.676 bonds (distance) P-C4' energy: -58.437 flat angles C4'-P-C4' energy: -61.267 flat angles P-C4'-P energy: -36.249 tors. eta vs tors. theta energy: -68.203 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: 9 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -664.900491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.900491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.900491 (E_RNA) where: Base-Base interactions energy: -438.811 where: short stacking energy: -201.452 Base-Backbone interact. energy: -0.447 local terms energy: -225.641666 where: bonds (distance) C4'-P energy: -49.966 bonds (distance) P-C4' energy: -51.710 flat angles C4'-P-C4' energy: -48.630 flat angles P-C4'-P energy: -28.843 tors. eta vs tors. theta energy: -46.493 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: 214 Temperature: 1.150000 Total energy: -665.158151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.158151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.158151 (E_RNA) where: Base-Base interactions energy: -441.334 where: short stacking energy: -210.788 Base-Backbone interact. energy: 0.904 local terms energy: -224.727968 where: bonds (distance) C4'-P energy: -42.028 bonds (distance) P-C4' energy: -45.758 flat angles C4'-P-C4' energy: -41.583 flat angles P-C4'-P energy: -35.573 tors. eta vs tors. theta energy: -59.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -545.048783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.048783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.048783 (E_RNA) where: Base-Base interactions energy: -342.386 where: short stacking energy: -155.259 Base-Backbone interact. energy: -0.867 local terms energy: -201.796068 where: bonds (distance) C4'-P energy: -46.086 bonds (distance) P-C4' energy: -42.842 flat angles C4'-P-C4' energy: -52.002 flat angles P-C4'-P energy: -32.933 tors. eta vs tors. theta energy: -27.933 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: 7 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -510.642342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.642342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.642342 (E_RNA) where: Base-Base interactions energy: -334.686 where: short stacking energy: -155.334 Base-Backbone interact. energy: 0.187 local terms energy: -176.143531 where: bonds (distance) C4'-P energy: -34.739 bonds (distance) P-C4' energy: -49.076 flat angles C4'-P-C4' energy: -46.274 flat angles P-C4'-P energy: -20.597 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: 9, replica: 4 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -318.776098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.776098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.776098 (E_RNA) where: Base-Base interactions energy: -178.079 where: short stacking energy: -112.045 Base-Backbone interact. energy: 0.587 local terms energy: -141.284181 where: bonds (distance) C4'-P energy: -42.520 bonds (distance) P-C4' energy: -38.361 flat angles C4'-P-C4' energy: -34.949 flat angles P-C4'-P energy: -18.822 tors. eta vs tors. theta energy: -6.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -237.621366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.621366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.621366 (E_RNA) where: Base-Base interactions energy: -80.275 where: short stacking energy: -78.891 Base-Backbone interact. energy: 0.551 local terms energy: -157.896830 where: bonds (distance) C4'-P energy: -39.307 bonds (distance) P-C4' energy: -54.748 flat angles C4'-P-C4' energy: -36.226 flat angles P-C4'-P energy: -25.900 tors. eta vs tors. theta energy: -1.715 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: 1, replica: 3 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -902.543113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.543113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.543113 (E_RNA) where: Base-Base interactions energy: -621.328 where: short stacking energy: -251.097 Base-Backbone interact. energy: -1.668 local terms energy: -279.547246 where: bonds (distance) C4'-P energy: -58.309 bonds (distance) P-C4' energy: -56.279 flat angles C4'-P-C4' energy: -54.423 flat angles P-C4'-P energy: -42.426 tors. eta vs tors. theta energy: -68.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -854.738531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.738531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.738531 (E_RNA) where: Base-Base interactions energy: -589.931 where: short stacking energy: -232.953 Base-Backbone interact. energy: 0.141 local terms energy: -264.949169 where: bonds (distance) C4'-P energy: -48.317 bonds (distance) P-C4' energy: -51.485 flat angles C4'-P-C4' energy: -63.921 flat angles P-C4'-P energy: -36.608 tors. eta vs tors. theta energy: -64.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -780.828419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.828419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.828419 (E_RNA) where: Base-Base interactions energy: -519.852 where: short stacking energy: -237.581 Base-Backbone interact. energy: -0.467 local terms energy: -260.509595 where: bonds (distance) C4'-P energy: -51.262 bonds (distance) P-C4' energy: -53.781 flat angles C4'-P-C4' energy: -48.829 flat angles P-C4'-P energy: -42.064 tors. eta vs tors. theta energy: -64.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -753.748991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.748991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.748991 (E_RNA) where: Base-Base interactions energy: -508.563 where: short stacking energy: -216.580 Base-Backbone interact. energy: -0.361 local terms energy: -244.825009 where: bonds (distance) C4'-P energy: -50.322 bonds (distance) P-C4' energy: -38.079 flat angles C4'-P-C4' energy: -58.018 flat angles P-C4'-P energy: -33.826 tors. eta vs tors. theta energy: -64.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -671.714712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.714712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.714712 (E_RNA) where: Base-Base interactions energy: -444.600 where: short stacking energy: -187.193 Base-Backbone interact. energy: 3.650 local terms energy: -230.764524 where: bonds (distance) C4'-P energy: -48.964 bonds (distance) P-C4' energy: -52.718 flat angles C4'-P-C4' energy: -54.123 flat angles P-C4'-P energy: -30.284 tors. eta vs tors. theta energy: -44.675 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: 5 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -624.462771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.462771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.462771 (E_RNA) where: Base-Base interactions energy: -379.511 where: short stacking energy: -187.209 Base-Backbone interact. energy: 0.402 local terms energy: -245.353836 where: bonds (distance) C4'-P energy: -48.128 bonds (distance) P-C4' energy: -54.865 flat angles C4'-P-C4' energy: -51.164 flat angles P-C4'-P energy: -35.991 tors. eta vs tors. theta energy: -55.205 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: 10 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -514.978179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.978179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.978179 (E_RNA) where: Base-Base interactions energy: -314.255 where: short stacking energy: -166.156 Base-Backbone interact. energy: -0.953 local terms energy: -199.769711 where: bonds (distance) C4'-P energy: -47.896 bonds (distance) P-C4' energy: -41.248 flat angles C4'-P-C4' energy: -44.676 flat angles P-C4'-P energy: -33.324 tors. eta vs tors. theta energy: -32.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -521.575242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.575242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.575242 (E_RNA) where: Base-Base interactions energy: -316.885 where: short stacking energy: -146.809 Base-Backbone interact. energy: -0.895 local terms energy: -203.794554 where: bonds (distance) C4'-P energy: -57.494 bonds (distance) P-C4' energy: -41.091 flat angles C4'-P-C4' energy: -44.631 flat angles P-C4'-P energy: -26.818 tors. eta vs tors. theta energy: -33.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -306.920981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.920981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.920981 (E_RNA) where: Base-Base interactions energy: -146.792 where: short stacking energy: -104.961 Base-Backbone interact. energy: -0.554 local terms energy: -159.575132 where: bonds (distance) C4'-P energy: -40.177 bonds (distance) P-C4' energy: -39.888 flat angles C4'-P-C4' energy: -43.229 flat angles P-C4'-P energy: -28.291 tors. eta vs tors. theta energy: -7.990 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: 2 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -227.630691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.630691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.630691 (E_RNA) where: Base-Base interactions energy: -86.583 where: short stacking energy: -68.202 Base-Backbone interact. energy: 1.243 local terms energy: -142.291099 where: bonds (distance) C4'-P energy: -33.544 bonds (distance) P-C4' energy: -47.831 flat angles C4'-P-C4' energy: -34.652 flat angles P-C4'-P energy: -22.700 tors. eta vs tors. theta energy: -3.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -907.503503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.503503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.503503 (E_RNA) where: Base-Base interactions energy: -626.326 where: short stacking energy: -247.189 Base-Backbone interact. energy: -2.401 local terms energy: -278.777163 where: bonds (distance) C4'-P energy: -54.081 bonds (distance) P-C4' energy: -52.519 flat angles C4'-P-C4' energy: -61.648 flat angles P-C4'-P energy: -38.120 tors. eta vs tors. theta energy: -72.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -847.813384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.813384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.813384 (E_RNA) where: Base-Base interactions energy: -587.592 where: short stacking energy: -233.154 Base-Backbone interact. energy: -1.946 local terms energy: -258.274957 where: bonds (distance) C4'-P energy: -51.390 bonds (distance) P-C4' energy: -44.518 flat angles C4'-P-C4' energy: -56.025 flat angles P-C4'-P energy: -44.535 tors. eta vs tors. theta energy: -61.807 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: 1 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -768.195451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.195451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.195451 (E_RNA) where: Base-Base interactions energy: -526.807 where: short stacking energy: -218.367 Base-Backbone interact. energy: -0.310 local terms energy: -241.078910 where: bonds (distance) C4'-P energy: -51.142 bonds (distance) P-C4' energy: -54.887 flat angles C4'-P-C4' energy: -51.408 flat angles P-C4'-P energy: -24.784 tors. eta vs tors. theta energy: -58.858 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: 6 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -735.765062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.765062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.765062 (E_RNA) where: Base-Base interactions energy: -495.444 where: short stacking energy: -220.523 Base-Backbone interact. energy: -1.619 local terms energy: -238.702241 where: bonds (distance) C4'-P energy: -39.343 bonds (distance) P-C4' energy: -41.785 flat angles C4'-P-C4' energy: -48.428 flat angles P-C4'-P energy: -32.687 tors. eta vs tors. theta energy: -76.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -707.350626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.350626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.350626 (E_RNA) where: Base-Base interactions energy: -478.128 where: short stacking energy: -212.566 Base-Backbone interact. energy: 0.932 local terms energy: -230.154308 where: bonds (distance) C4'-P energy: -55.118 bonds (distance) P-C4' energy: -46.860 flat angles C4'-P-C4' energy: -49.851 flat angles P-C4'-P energy: -22.472 tors. eta vs tors. theta energy: -55.852 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: 5 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -641.996686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.996686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.996686 (E_RNA) where: Base-Base interactions energy: -413.399 where: short stacking energy: -195.108 Base-Backbone interact. energy: -0.528 local terms energy: -228.069952 where: bonds (distance) C4'-P energy: -52.089 bonds (distance) P-C4' energy: -39.649 flat angles C4'-P-C4' energy: -54.816 flat angles P-C4'-P energy: -27.263 tors. eta vs tors. theta energy: -54.253 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: 7 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -518.530633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.530633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.530633 (E_RNA) where: Base-Base interactions energy: -323.897 where: short stacking energy: -149.936 Base-Backbone interact. energy: -1.417 local terms energy: -193.216322 where: bonds (distance) C4'-P energy: -36.801 bonds (distance) P-C4' energy: -48.260 flat angles C4'-P-C4' energy: -45.697 flat angles P-C4'-P energy: -30.001 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: 8, replica: 10 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -494.165713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.165713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.165713 (E_RNA) where: Base-Base interactions energy: -295.978 where: short stacking energy: -142.372 Base-Backbone interact. energy: 1.006 local terms energy: -199.193459 where: bonds (distance) C4'-P energy: -44.314 bonds (distance) P-C4' energy: -39.421 flat angles C4'-P-C4' energy: -47.882 flat angles P-C4'-P energy: -37.573 tors. eta vs tors. theta energy: -30.004 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: 4 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -353.904124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.904124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.904124 (E_RNA) where: Base-Base interactions energy: -206.847 where: short stacking energy: -103.590 Base-Backbone interact. energy: 0.233 local terms energy: -147.289954 where: bonds (distance) C4'-P energy: -33.775 bonds (distance) P-C4' energy: -41.486 flat angles C4'-P-C4' energy: -33.680 flat angles P-C4'-P energy: -31.087 tors. eta vs tors. theta energy: -7.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -226.930810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.930810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.930810 (E_RNA) where: Base-Base interactions energy: -86.278 where: short stacking energy: -73.841 Base-Backbone interact. energy: 3.990 local terms energy: -144.642181 where: bonds (distance) C4'-P energy: -34.546 bonds (distance) P-C4' energy: -46.823 flat angles C4'-P-C4' energy: -35.514 flat angles P-C4'-P energy: -27.885 tors. eta vs tors. theta energy: 0.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -911.841178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.841178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.841178 (E_RNA) where: Base-Base interactions energy: -640.730 where: short stacking energy: -262.147 Base-Backbone interact. energy: -1.147 local terms energy: -269.964328 where: bonds (distance) C4'-P energy: -47.459 bonds (distance) P-C4' energy: -52.765 flat angles C4'-P-C4' energy: -54.754 flat angles P-C4'-P energy: -41.123 tors. eta vs tors. theta energy: -73.864 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: 8 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -865.950618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.950618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.950618 (E_RNA) where: Base-Base interactions energy: -600.660 where: short stacking energy: -252.043 Base-Backbone interact. energy: -2.631 local terms energy: -262.658761 where: bonds (distance) C4'-P energy: -53.309 bonds (distance) P-C4' energy: -48.554 flat angles C4'-P-C4' energy: -53.963 flat angles P-C4'-P energy: -39.500 tors. eta vs tors. theta energy: -67.333 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: 1 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -784.409257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.409257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.409257 (E_RNA) where: Base-Base interactions energy: -533.372 where: short stacking energy: -237.620 Base-Backbone interact. energy: -1.522 local terms energy: -249.515586 where: bonds (distance) C4'-P energy: -48.046 bonds (distance) P-C4' energy: -47.692 flat angles C4'-P-C4' energy: -57.329 flat angles P-C4'-P energy: -33.278 tors. eta vs tors. theta energy: -63.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -759.473299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.473299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.473299 (E_RNA) where: Base-Base interactions energy: -502.077 where: short stacking energy: -216.140 Base-Backbone interact. energy: -2.468 local terms energy: -254.927912 where: bonds (distance) C4'-P energy: -48.788 bonds (distance) P-C4' energy: -49.180 flat angles C4'-P-C4' energy: -57.081 flat angles P-C4'-P energy: -37.478 tors. eta vs tors. theta energy: -62.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -706.597283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.597283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.597283 (E_RNA) where: Base-Base interactions energy: -479.620 where: short stacking energy: -206.662 Base-Backbone interact. energy: -0.775 local terms energy: -226.202191 where: bonds (distance) C4'-P energy: -47.369 bonds (distance) P-C4' energy: -46.903 flat angles C4'-P-C4' energy: -47.536 flat angles P-C4'-P energy: -35.573 tors. eta vs tors. theta energy: -48.821 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: 5 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -634.258287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.258287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.258287 (E_RNA) where: Base-Base interactions energy: -431.319 where: short stacking energy: -197.054 Base-Backbone interact. energy: 2.001 local terms energy: -204.940850 where: bonds (distance) C4'-P energy: -38.573 bonds (distance) P-C4' energy: -38.762 flat angles C4'-P-C4' energy: -45.823 flat angles P-C4'-P energy: -31.193 tors. eta vs tors. theta energy: -50.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -489.121915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.121915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.121915 (E_RNA) where: Base-Base interactions energy: -283.328 where: short stacking energy: -143.987 Base-Backbone interact. energy: -1.505 local terms energy: -204.288949 where: bonds (distance) C4'-P energy: -47.421 bonds (distance) P-C4' energy: -48.266 flat angles C4'-P-C4' energy: -46.732 flat angles P-C4'-P energy: -27.714 tors. eta vs tors. theta energy: -34.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -486.167197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.167197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.167197 (E_RNA) where: Base-Base interactions energy: -294.763 where: short stacking energy: -151.352 Base-Backbone interact. energy: -0.429 local terms energy: -190.976131 where: bonds (distance) C4'-P energy: -31.964 bonds (distance) P-C4' energy: -45.337 flat angles C4'-P-C4' energy: -51.160 flat angles P-C4'-P energy: -25.835 tors. eta vs tors. theta energy: -36.680 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: 4 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -363.864179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.864179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.864179 (E_RNA) where: Base-Base interactions energy: -188.195 where: short stacking energy: -107.163 Base-Backbone interact. energy: -0.036 local terms energy: -175.633316 where: bonds (distance) C4'-P energy: -39.311 bonds (distance) P-C4' energy: -49.652 flat angles C4'-P-C4' energy: -44.754 flat angles P-C4'-P energy: -34.978 tors. eta vs tors. theta energy: -6.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -236.456072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.456072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.456072 (E_RNA) where: Base-Base interactions energy: -90.282 where: short stacking energy: -86.367 Base-Backbone interact. energy: -0.249 local terms energy: -145.924478 where: bonds (distance) C4'-P energy: -39.486 bonds (distance) P-C4' energy: -53.650 flat angles C4'-P-C4' energy: -34.562 flat angles P-C4'-P energy: -18.946 tors. eta vs tors. theta energy: 0.719 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: 3 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -911.260645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.260645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.260645 (E_RNA) where: Base-Base interactions energy: -629.858 where: short stacking energy: -256.906 Base-Backbone interact. energy: -1.890 local terms energy: -279.512211 where: bonds (distance) C4'-P energy: -45.993 bonds (distance) P-C4' energy: -54.873 flat angles C4'-P-C4' energy: -61.258 flat angles P-C4'-P energy: -43.574 tors. eta vs tors. theta energy: -73.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -856.884385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.884385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.884385 (E_RNA) where: Base-Base interactions energy: -593.187 where: short stacking energy: -253.464 Base-Backbone interact. energy: -1.936 local terms energy: -261.761427 where: bonds (distance) C4'-P energy: -46.176 bonds (distance) P-C4' energy: -52.703 flat angles C4'-P-C4' energy: -57.401 flat angles P-C4'-P energy: -33.658 tors. eta vs tors. theta energy: -71.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -782.104676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.104676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.104676 (E_RNA) where: Base-Base interactions energy: -524.545 where: short stacking energy: -241.556 Base-Backbone interact. energy: -0.825 local terms energy: -256.734431 where: bonds (distance) C4'-P energy: -43.653 bonds (distance) P-C4' energy: -57.025 flat angles C4'-P-C4' energy: -49.611 flat angles P-C4'-P energy: -35.359 tors. eta vs tors. theta energy: -71.085 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: 6 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -749.748744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.748744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.748744 (E_RNA) where: Base-Base interactions energy: -501.413 where: short stacking energy: -206.076 Base-Backbone interact. energy: -1.595 local terms energy: -246.739928 where: bonds (distance) C4'-P energy: -44.920 bonds (distance) P-C4' energy: -58.110 flat angles C4'-P-C4' energy: -46.617 flat angles P-C4'-P energy: -45.863 tors. eta vs tors. theta energy: -51.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -685.077076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.077076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.077076 (E_RNA) where: Base-Base interactions energy: -471.772 where: short stacking energy: -212.885 Base-Backbone interact. energy: 0.766 local terms energy: -214.070800 where: bonds (distance) C4'-P energy: -31.038 bonds (distance) P-C4' energy: -48.425 flat angles C4'-P-C4' energy: -53.558 flat angles P-C4'-P energy: -27.063 tors. eta vs tors. theta energy: -53.988 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: 218 Temperature: 1.150000 Total energy: -653.713073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.713073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.713073 (E_RNA) where: Base-Base interactions energy: -427.943 where: short stacking energy: -188.187 Base-Backbone interact. energy: 0.654 local terms energy: -226.424322 where: bonds (distance) C4'-P energy: -49.868 bonds (distance) P-C4' energy: -55.510 flat angles C4'-P-C4' energy: -45.308 flat angles P-C4'-P energy: -29.544 tors. eta vs tors. theta energy: -46.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -506.923419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.923419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.923419 (E_RNA) where: Base-Base interactions energy: -313.975 where: short stacking energy: -162.944 Base-Backbone interact. energy: -0.604 local terms energy: -192.344734 where: bonds (distance) C4'-P energy: -40.994 bonds (distance) P-C4' energy: -51.370 flat angles C4'-P-C4' energy: -44.218 flat angles P-C4'-P energy: -21.824 tors. eta vs tors. theta energy: -33.940 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: 218 Temperature: 1.250000 Total energy: -492.972786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.972786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.972786 (E_RNA) where: Base-Base interactions energy: -302.324 where: short stacking energy: -137.653 Base-Backbone interact. energy: -1.431 local terms energy: -189.217743 where: bonds (distance) C4'-P energy: -35.553 bonds (distance) P-C4' energy: -44.770 flat angles C4'-P-C4' energy: -52.058 flat angles P-C4'-P energy: -32.592 tors. eta vs tors. theta energy: -24.243 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: 9, replica: 4 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -342.220675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.220675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.220675 (E_RNA) where: Base-Base interactions energy: -195.583 where: short stacking energy: -89.614 Base-Backbone interact. energy: -0.233 local terms energy: -146.404367 where: bonds (distance) C4'-P energy: -36.023 bonds (distance) P-C4' energy: -38.665 flat angles C4'-P-C4' energy: -43.042 flat angles P-C4'-P energy: -19.769 tors. eta vs tors. theta energy: -8.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -220.587426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.587426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.587426 (E_RNA) where: Base-Base interactions energy: -77.135 where: short stacking energy: -70.051 Base-Backbone interact. energy: -1.638 local terms energy: -141.814018 where: bonds (distance) C4'-P energy: -42.794 bonds (distance) P-C4' energy: -41.583 flat angles C4'-P-C4' energy: -45.786 flat angles P-C4'-P energy: -21.298 tors. eta vs tors. theta energy: 9.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -912.961279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.961279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.961279 (E_RNA) where: Base-Base interactions energy: -640.911 where: short stacking energy: -257.086 Base-Backbone interact. energy: -0.271 local terms energy: -271.779119 where: bonds (distance) C4'-P energy: -47.791 bonds (distance) P-C4' energy: -56.490 flat angles C4'-P-C4' energy: -58.578 flat angles P-C4'-P energy: -37.189 tors. eta vs tors. theta energy: -71.732 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: 8 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -860.945293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.945293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.945293 (E_RNA) where: Base-Base interactions energy: -591.468 where: short stacking energy: -249.094 Base-Backbone interact. energy: -1.515 local terms energy: -267.962950 where: bonds (distance) C4'-P energy: -41.694 bonds (distance) P-C4' energy: -58.211 flat angles C4'-P-C4' energy: -54.716 flat angles P-C4'-P energy: -43.112 tors. eta vs tors. theta energy: -70.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -787.647704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.647704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.647704 (E_RNA) where: Base-Base interactions energy: -523.987 where: short stacking energy: -252.688 Base-Backbone interact. energy: 0.237 local terms energy: -263.897400 where: bonds (distance) C4'-P energy: -45.777 bonds (distance) P-C4' energy: -48.490 flat angles C4'-P-C4' energy: -57.922 flat angles P-C4'-P energy: -42.024 tors. eta vs tors. theta energy: -69.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -759.912971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.912971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.912971 (E_RNA) where: Base-Base interactions energy: -526.056 where: short stacking energy: -238.953 Base-Backbone interact. energy: -0.627 local terms energy: -233.230038 where: bonds (distance) C4'-P energy: -37.386 bonds (distance) P-C4' energy: -41.710 flat angles C4'-P-C4' energy: -50.590 flat angles P-C4'-P energy: -36.916 tors. eta vs tors. theta energy: -66.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -694.948161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.948161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.948161 (E_RNA) where: Base-Base interactions energy: -464.814 where: short stacking energy: -200.610 Base-Backbone interact. energy: -2.355 local terms energy: -227.779347 where: bonds (distance) C4'-P energy: -47.134 bonds (distance) P-C4' energy: -47.315 flat angles C4'-P-C4' energy: -49.035 flat angles P-C4'-P energy: -34.760 tors. eta vs tors. theta energy: -49.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -626.252679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.252679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.252679 (E_RNA) where: Base-Base interactions energy: -417.296 where: short stacking energy: -181.607 Base-Backbone interact. energy: 1.047 local terms energy: -210.004190 where: bonds (distance) C4'-P energy: -43.795 bonds (distance) P-C4' energy: -40.396 flat angles C4'-P-C4' energy: -41.111 flat angles P-C4'-P energy: -35.037 tors. eta vs tors. theta energy: -49.665 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: 7 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -572.240610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.240610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.240610 (E_RNA) where: Base-Base interactions energy: -359.812 where: short stacking energy: -175.112 Base-Backbone interact. energy: -0.521 local terms energy: -211.907242 where: bonds (distance) C4'-P energy: -49.542 bonds (distance) P-C4' energy: -44.354 flat angles C4'-P-C4' energy: -49.534 flat angles P-C4'-P energy: -27.165 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: 8, replica: 10 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -525.918632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.918632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.918632 (E_RNA) where: Base-Base interactions energy: -318.964 where: short stacking energy: -140.449 Base-Backbone interact. energy: -2.763 local terms energy: -204.192243 where: bonds (distance) C4'-P energy: -49.322 bonds (distance) P-C4' energy: -47.555 flat angles C4'-P-C4' energy: -47.276 flat angles P-C4'-P energy: -28.128 tors. eta vs tors. theta energy: -31.911 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: 9, replica: 4 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -349.776226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.776226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.776226 (E_RNA) where: Base-Base interactions energy: -183.367 where: short stacking energy: -89.121 Base-Backbone interact. energy: 0.479 local terms energy: -166.888436 where: bonds (distance) C4'-P energy: -41.727 bonds (distance) P-C4' energy: -40.167 flat angles C4'-P-C4' energy: -43.134 flat angles P-C4'-P energy: -25.587 tors. eta vs tors. theta energy: -16.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -227.566001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.566001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.566001 (E_RNA) where: Base-Base interactions energy: -85.561 where: short stacking energy: -79.393 Base-Backbone interact. energy: 0.885 local terms energy: -142.889931 where: bonds (distance) C4'-P energy: -37.859 bonds (distance) P-C4' energy: -37.205 flat angles C4'-P-C4' energy: -34.740 flat angles P-C4'-P energy: -25.521 tors. eta vs tors. theta energy: -7.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -900.082208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.082208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.082208 (E_RNA) where: Base-Base interactions energy: -632.423 where: short stacking energy: -264.861 Base-Backbone interact. energy: 0.396 local terms energy: -268.055080 where: bonds (distance) C4'-P energy: -55.402 bonds (distance) P-C4' energy: -48.303 flat angles C4'-P-C4' energy: -58.821 flat angles P-C4'-P energy: -36.421 tors. eta vs tors. theta energy: -69.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -842.667692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.667692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.667692 (E_RNA) where: Base-Base interactions energy: -580.155 where: short stacking energy: -249.036 Base-Backbone interact. energy: -4.202 local terms energy: -258.310483 where: bonds (distance) C4'-P energy: -41.813 bonds (distance) P-C4' energy: -55.414 flat angles C4'-P-C4' energy: -51.921 flat angles P-C4'-P energy: -37.904 tors. eta vs tors. theta energy: -71.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -813.338745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.338745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.338745 (E_RNA) where: Base-Base interactions energy: -546.341 where: short stacking energy: -234.047 Base-Backbone interact. energy: -0.343 local terms energy: -266.655211 where: bonds (distance) C4'-P energy: -45.127 bonds (distance) P-C4' energy: -49.870 flat angles C4'-P-C4' energy: -58.021 flat angles P-C4'-P energy: -37.190 tors. eta vs tors. theta energy: -76.447 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: 4, replica: 1 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -745.222662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.222662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.222662 (E_RNA) where: Base-Base interactions energy: -489.440 where: short stacking energy: -225.634 Base-Backbone interact. energy: -0.505 local terms energy: -255.278492 where: bonds (distance) C4'-P energy: -46.410 bonds (distance) P-C4' energy: -52.182 flat angles C4'-P-C4' energy: -51.164 flat angles P-C4'-P energy: -37.413 tors. eta vs tors. theta energy: -68.109 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: 9 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -716.827350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.827350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.827350 (E_RNA) where: Base-Base interactions energy: -473.035 where: short stacking energy: -211.955 Base-Backbone interact. energy: -2.327 local terms energy: -241.466156 where: bonds (distance) C4'-P energy: -48.001 bonds (distance) P-C4' energy: -43.454 flat angles C4'-P-C4' energy: -59.047 flat angles P-C4'-P energy: -34.839 tors. eta vs tors. theta energy: -56.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -637.398529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.398529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.398529 (E_RNA) where: Base-Base interactions energy: -412.154 where: short stacking energy: -194.278 Base-Backbone interact. energy: -1.153 local terms energy: -224.091856 where: bonds (distance) C4'-P energy: -48.773 bonds (distance) P-C4' energy: -52.045 flat angles C4'-P-C4' energy: -46.473 flat angles P-C4'-P energy: -29.927 tors. eta vs tors. theta energy: -46.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -549.274797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.274797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.274797 (E_RNA) where: Base-Base interactions energy: -338.561 where: short stacking energy: -156.985 Base-Backbone interact. energy: -1.961 local terms energy: -208.752379 where: bonds (distance) C4'-P energy: -47.927 bonds (distance) P-C4' energy: -54.819 flat angles C4'-P-C4' energy: -44.791 flat angles P-C4'-P energy: -28.749 tors. eta vs tors. theta energy: -32.467 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: 220 Temperature: 1.250000 Total energy: -510.573642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.573642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.573642 (E_RNA) where: Base-Base interactions energy: -340.395 where: short stacking energy: -158.237 Base-Backbone interact. energy: -0.407 local terms energy: -169.772048 where: bonds (distance) C4'-P energy: -28.852 bonds (distance) P-C4' energy: -45.867 flat angles C4'-P-C4' energy: -36.551 flat angles P-C4'-P energy: -25.706 tors. eta vs tors. theta energy: -32.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -282.042706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.042706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.042706 (E_RNA) where: Base-Base interactions energy: -129.051 where: short stacking energy: -61.186 Base-Backbone interact. energy: -0.831 local terms energy: -152.160874 where: bonds (distance) C4'-P energy: -46.019 bonds (distance) P-C4' energy: -55.119 flat angles C4'-P-C4' energy: -40.906 flat angles P-C4'-P energy: -15.353 tors. eta vs tors. theta energy: 5.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -243.908494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.908494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.908494 (E_RNA) where: Base-Base interactions energy: -102.971 where: short stacking energy: -73.395 Base-Backbone interact. energy: -1.551 local terms energy: -139.386780 where: bonds (distance) C4'-P energy: -45.281 bonds (distance) P-C4' energy: -48.971 flat angles C4'-P-C4' energy: -27.074 flat angles P-C4'-P energy: -20.608 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: 3 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -912.112761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.112761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.112761 (E_RNA) where: Base-Base interactions energy: -656.567 where: short stacking energy: -268.028 Base-Backbone interact. energy: -0.268 local terms energy: -255.277482 where: bonds (distance) C4'-P energy: -46.587 bonds (distance) P-C4' energy: -46.307 flat angles C4'-P-C4' energy: -59.692 flat angles P-C4'-P energy: -33.434 tors. eta vs tors. theta energy: -69.258 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: 2, replica: 8 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -861.166663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.166663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.166663 (E_RNA) where: Base-Base interactions energy: -600.198 where: short stacking energy: -249.096 Base-Backbone interact. energy: -0.494 local terms energy: -260.474529 where: bonds (distance) C4'-P energy: -54.081 bonds (distance) P-C4' energy: -48.790 flat angles C4'-P-C4' energy: -56.287 flat angles P-C4'-P energy: -33.007 tors. eta vs tors. theta energy: -68.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -789.958801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.958801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.958801 (E_RNA) where: Base-Base interactions energy: -528.528 where: short stacking energy: -224.964 Base-Backbone interact. energy: -2.234 local terms energy: -259.197068 where: bonds (distance) C4'-P energy: -52.682 bonds (distance) P-C4' energy: -46.125 flat angles C4'-P-C4' energy: -50.917 flat angles P-C4'-P energy: -40.074 tors. eta vs tors. theta energy: -69.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -771.663979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.663979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.663979 (E_RNA) where: Base-Base interactions energy: -518.811 where: short stacking energy: -219.987 Base-Backbone interact. energy: -0.800 local terms energy: -252.053246 where: bonds (distance) C4'-P energy: -44.520 bonds (distance) P-C4' energy: -48.107 flat angles C4'-P-C4' energy: -58.455 flat angles P-C4'-P energy: -34.080 tors. eta vs tors. theta energy: -66.891 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: 9 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -734.452084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.452084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.452084 (E_RNA) where: Base-Base interactions energy: -479.316 where: short stacking energy: -222.828 Base-Backbone interact. energy: 1.396 local terms energy: -256.532225 where: bonds (distance) C4'-P energy: -48.889 bonds (distance) P-C4' energy: -49.722 flat angles C4'-P-C4' energy: -55.130 flat angles P-C4'-P energy: -35.613 tors. eta vs tors. theta energy: -67.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -643.917958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.917958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.917958 (E_RNA) where: Base-Base interactions energy: -424.496 where: short stacking energy: -193.820 Base-Backbone interact. energy: -0.994 local terms energy: -218.427594 where: bonds (distance) C4'-P energy: -44.542 bonds (distance) P-C4' energy: -44.946 flat angles C4'-P-C4' energy: -47.237 flat angles P-C4'-P energy: -37.423 tors. eta vs tors. theta energy: -44.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -502.499649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.499649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.499649 (E_RNA) where: Base-Base interactions energy: -317.465 where: short stacking energy: -144.461 Base-Backbone interact. energy: 0.574 local terms energy: -185.608551 where: bonds (distance) C4'-P energy: -37.406 bonds (distance) P-C4' energy: -52.119 flat angles C4'-P-C4' energy: -40.657 flat angles P-C4'-P energy: -30.613 tors. eta vs tors. theta energy: -24.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -517.075163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.075163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.075163 (E_RNA) where: Base-Base interactions energy: -324.233 where: short stacking energy: -154.092 Base-Backbone interact. energy: -1.156 local terms energy: -191.686334 where: bonds (distance) C4'-P energy: -42.702 bonds (distance) P-C4' energy: -43.168 flat angles C4'-P-C4' energy: -52.335 flat angles P-C4'-P energy: -32.027 tors. eta vs tors. theta energy: -21.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -310.537831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.537831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.537831 (E_RNA) where: Base-Base interactions energy: -159.671 where: short stacking energy: -100.617 Base-Backbone interact. energy: -1.179 local terms energy: -149.687331 where: bonds (distance) C4'-P energy: -42.238 bonds (distance) P-C4' energy: -37.105 flat angles C4'-P-C4' energy: -43.571 flat angles P-C4'-P energy: -20.799 tors. eta vs tors. theta energy: -5.975 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: 2 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -223.727677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.727677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.727677 (E_RNA) where: Base-Base interactions energy: -83.132 where: short stacking energy: -69.505 Base-Backbone interact. energy: -0.478 local terms energy: -140.117287 where: bonds (distance) C4'-P energy: -49.692 bonds (distance) P-C4' energy: -38.436 flat angles C4'-P-C4' energy: -42.750 flat angles P-C4'-P energy: -18.611 tors. eta vs tors. theta energy: 9.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -888.758756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.758756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.758756 (E_RNA) where: Base-Base interactions energy: -615.253 where: short stacking energy: -253.527 Base-Backbone interact. energy: -1.168 local terms energy: -272.337433 where: bonds (distance) C4'-P energy: -58.676 bonds (distance) P-C4' energy: -48.973 flat angles C4'-P-C4' energy: -54.673 flat angles P-C4'-P energy: -38.140 tors. eta vs tors. theta energy: -71.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -842.812241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.812241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.812241 (E_RNA) where: Base-Base interactions energy: -580.350 where: short stacking energy: -239.322 Base-Backbone interact. energy: -1.395 local terms energy: -261.067499 where: bonds (distance) C4'-P energy: -56.442 bonds (distance) P-C4' energy: -48.238 flat angles C4'-P-C4' energy: -57.289 flat angles P-C4'-P energy: -27.613 tors. eta vs tors. theta energy: -71.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -804.735273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.735273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.735273 (E_RNA) where: Base-Base interactions energy: -538.642 where: short stacking energy: -234.068 Base-Backbone interact. energy: -0.344 local terms energy: -265.748866 where: bonds (distance) C4'-P energy: -48.009 bonds (distance) P-C4' energy: -55.099 flat angles C4'-P-C4' energy: -52.628 flat angles P-C4'-P energy: -44.136 tors. eta vs tors. theta energy: -65.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -773.911079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.911079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.911079 (E_RNA) where: Base-Base interactions energy: -530.279 where: short stacking energy: -227.180 Base-Backbone interact. energy: 0.403 local terms energy: -244.034795 where: bonds (distance) C4'-P energy: -45.702 bonds (distance) P-C4' energy: -50.622 flat angles C4'-P-C4' energy: -48.973 flat angles P-C4'-P energy: -34.314 tors. eta vs tors. theta energy: -64.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -694.729754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.729754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.729754 (E_RNA) where: Base-Base interactions energy: -447.067 where: short stacking energy: -185.311 Base-Backbone interact. energy: -1.667 local terms energy: -245.996124 where: bonds (distance) C4'-P energy: -55.135 bonds (distance) P-C4' energy: -55.416 flat angles C4'-P-C4' energy: -48.268 flat angles P-C4'-P energy: -35.025 tors. eta vs tors. theta energy: -52.151 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: 5 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -611.347671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.347671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.347671 (E_RNA) where: Base-Base interactions energy: -387.450 where: short stacking energy: -183.029 Base-Backbone interact. energy: -0.089 local terms energy: -223.808733 where: bonds (distance) C4'-P energy: -49.173 bonds (distance) P-C4' energy: -46.671 flat angles C4'-P-C4' energy: -54.271 flat angles P-C4'-P energy: -28.720 tors. eta vs tors. theta energy: -44.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -528.735962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.735962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.735962 (E_RNA) where: Base-Base interactions energy: -336.373 where: short stacking energy: -141.002 Base-Backbone interact. energy: -1.249 local terms energy: -191.113363 where: bonds (distance) C4'-P energy: -46.802 bonds (distance) P-C4' energy: -50.498 flat angles C4'-P-C4' energy: -43.849 flat angles P-C4'-P energy: -29.501 tors. eta vs tors. theta energy: -20.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -516.549486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.549486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.549486 (E_RNA) where: Base-Base interactions energy: -320.174 where: short stacking energy: -164.397 Base-Backbone interact. energy: -0.574 local terms energy: -195.802011 where: bonds (distance) C4'-P energy: -51.536 bonds (distance) P-C4' energy: -40.391 flat angles C4'-P-C4' energy: -35.802 flat angles P-C4'-P energy: -29.919 tors. eta vs tors. theta energy: -38.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -249.313864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.313864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.313864 (E_RNA) where: Base-Base interactions energy: -115.146 where: short stacking energy: -82.991 Base-Backbone interact. energy: 3.077 local terms energy: -137.244911 where: bonds (distance) C4'-P energy: -29.106 bonds (distance) P-C4' energy: -42.651 flat angles C4'-P-C4' energy: -43.561 flat angles P-C4'-P energy: -20.224 tors. eta vs tors. theta energy: -1.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -316.983722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.983722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.983722 (E_RNA) where: Base-Base interactions energy: -138.719 where: short stacking energy: -89.930 Base-Backbone interact. energy: -1.159 local terms energy: -177.105218 where: bonds (distance) C4'-P energy: -32.461 bonds (distance) P-C4' energy: -52.598 flat angles C4'-P-C4' energy: -44.900 flat angles P-C4'-P energy: -33.298 tors. eta vs tors. theta energy: -13.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -884.299854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.299854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.299854 (E_RNA) where: Base-Base interactions energy: -627.948 where: short stacking energy: -264.299 Base-Backbone interact. energy: -1.329 local terms energy: -255.022718 where: bonds (distance) C4'-P energy: -51.474 bonds (distance) P-C4' energy: -60.355 flat angles C4'-P-C4' energy: -49.267 flat angles P-C4'-P energy: -30.855 tors. eta vs tors. theta energy: -63.071 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: 8 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -842.957735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.957735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.957735 (E_RNA) where: Base-Base interactions energy: -580.800 where: short stacking energy: -246.586 Base-Backbone interact. energy: -1.433 local terms energy: -260.724845 where: bonds (distance) C4'-P energy: -44.694 bonds (distance) P-C4' energy: -52.213 flat angles C4'-P-C4' energy: -52.014 flat angles P-C4'-P energy: -42.513 tors. eta vs tors. theta energy: -69.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -786.689624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.689624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.689624 (E_RNA) where: Base-Base interactions energy: -526.087 where: short stacking energy: -232.192 Base-Backbone interact. energy: -2.736 local terms energy: -257.866424 where: bonds (distance) C4'-P energy: -48.242 bonds (distance) P-C4' energy: -49.999 flat angles C4'-P-C4' energy: -56.716 flat angles P-C4'-P energy: -40.351 tors. eta vs tors. theta energy: -62.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -782.901573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.901573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.901573 (E_RNA) where: Base-Base interactions energy: -534.033 where: short stacking energy: -222.779 Base-Backbone interact. energy: -0.123 local terms energy: -248.745533 where: bonds (distance) C4'-P energy: -46.129 bonds (distance) P-C4' energy: -42.476 flat angles C4'-P-C4' energy: -52.653 flat angles P-C4'-P energy: -37.378 tors. eta vs tors. theta energy: -70.109 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: 9 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -695.182545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.182545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.182545 (E_RNA) where: Base-Base interactions energy: -445.512 where: short stacking energy: -217.160 Base-Backbone interact. energy: -0.398 local terms energy: -249.272962 where: bonds (distance) C4'-P energy: -46.611 bonds (distance) P-C4' energy: -51.679 flat angles C4'-P-C4' energy: -54.027 flat angles P-C4'-P energy: -39.450 tors. eta vs tors. theta energy: -57.506 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: 5 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -638.640560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.640560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.640560 (E_RNA) where: Base-Base interactions energy: -408.890 where: short stacking energy: -189.242 Base-Backbone interact. energy: 0.406 local terms energy: -230.156904 where: bonds (distance) C4'-P energy: -39.189 bonds (distance) P-C4' energy: -56.991 flat angles C4'-P-C4' energy: -47.255 flat angles P-C4'-P energy: -31.563 tors. eta vs tors. theta energy: -55.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -546.925308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.925308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.925308 (E_RNA) where: Base-Base interactions energy: -342.378 where: short stacking energy: -173.951 Base-Backbone interact. energy: -0.295 local terms energy: -204.252725 where: bonds (distance) C4'-P energy: -46.459 bonds (distance) P-C4' energy: -41.887 flat angles C4'-P-C4' energy: -49.710 flat angles P-C4'-P energy: -26.256 tors. eta vs tors. theta energy: -39.940 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: 7 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -547.173538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.173538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.173538 (E_RNA) where: Base-Base interactions energy: -342.841 where: short stacking energy: -154.148 Base-Backbone interact. energy: -3.269 local terms energy: -201.063089 where: bonds (distance) C4'-P energy: -48.060 bonds (distance) P-C4' energy: -51.271 flat angles C4'-P-C4' energy: -40.586 flat angles P-C4'-P energy: -22.854 tors. eta vs tors. theta energy: -38.292 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: 2 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -272.181615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.181615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.181615 (E_RNA) where: Base-Base interactions energy: -119.242 where: short stacking energy: -74.676 Base-Backbone interact. energy: 2.638 local terms energy: -155.577819 where: bonds (distance) C4'-P energy: -42.800 bonds (distance) P-C4' energy: -40.936 flat angles C4'-P-C4' energy: -39.412 flat angles P-C4'-P energy: -31.665 tors. eta vs tors. theta energy: -0.765 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: 4 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -272.422013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.422013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.422013 (E_RNA) where: Base-Base interactions energy: -121.393 where: short stacking energy: -79.518 Base-Backbone interact. energy: -0.237 local terms energy: -150.791744 where: bonds (distance) C4'-P energy: -40.808 bonds (distance) P-C4' energy: -46.042 flat angles C4'-P-C4' energy: -30.840 flat angles P-C4'-P energy: -34.489 tors. eta vs tors. theta energy: 1.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -902.903999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.903999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.903999 (E_RNA) where: Base-Base interactions energy: -628.186 where: short stacking energy: -252.408 Base-Backbone interact. energy: -1.592 local terms energy: -273.125281 where: bonds (distance) C4'-P energy: -53.408 bonds (distance) P-C4' energy: -49.288 flat angles C4'-P-C4' energy: -63.595 flat angles P-C4'-P energy: -36.100 tors. eta vs tors. theta energy: -70.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -835.714328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.714328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.714328 (E_RNA) where: Base-Base interactions energy: -567.867 where: short stacking energy: -224.920 Base-Backbone interact. energy: -1.405 local terms energy: -266.442439 where: bonds (distance) C4'-P energy: -52.982 bonds (distance) P-C4' energy: -53.264 flat angles C4'-P-C4' energy: -55.876 flat angles P-C4'-P energy: -45.155 tors. eta vs tors. theta energy: -59.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -783.274233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.274233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.274233 (E_RNA) where: Base-Base interactions energy: -530.599 where: short stacking energy: -224.774 Base-Backbone interact. energy: -1.204 local terms energy: -251.470994 where: bonds (distance) C4'-P energy: -50.545 bonds (distance) P-C4' energy: -57.090 flat angles C4'-P-C4' energy: -52.493 flat angles P-C4'-P energy: -30.502 tors. eta vs tors. theta energy: -60.841 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: 1 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -773.568106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.568106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.568106 (E_RNA) where: Base-Base interactions energy: -513.531 where: short stacking energy: -243.089 Base-Backbone interact. energy: -0.254 local terms energy: -259.782771 where: bonds (distance) C4'-P energy: -43.612 bonds (distance) P-C4' energy: -45.920 flat angles C4'-P-C4' energy: -56.232 flat angles P-C4'-P energy: -41.309 tors. eta vs tors. theta energy: -72.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -726.283418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.283418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.283418 (E_RNA) where: Base-Base interactions energy: -485.961 where: short stacking energy: -214.097 Base-Backbone interact. energy: -0.718 local terms energy: -239.604650 where: bonds (distance) C4'-P energy: -50.468 bonds (distance) P-C4' energy: -45.682 flat angles C4'-P-C4' energy: -53.125 flat angles P-C4'-P energy: -26.442 tors. eta vs tors. theta energy: -63.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -675.824109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.824109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.824109 (E_RNA) where: Base-Base interactions energy: -437.600 where: short stacking energy: -201.496 Base-Backbone interact. energy: -0.393 local terms energy: -237.830586 where: bonds (distance) C4'-P energy: -43.023 bonds (distance) P-C4' energy: -48.895 flat angles C4'-P-C4' energy: -55.865 flat angles P-C4'-P energy: -31.887 tors. eta vs tors. theta energy: -58.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -515.907543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.907543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.907543 (E_RNA) where: Base-Base interactions energy: -321.450 where: short stacking energy: -138.248 Base-Backbone interact. energy: 0.265 local terms energy: -194.723097 where: bonds (distance) C4'-P energy: -37.564 bonds (distance) P-C4' energy: -47.944 flat angles C4'-P-C4' energy: -44.088 flat angles P-C4'-P energy: -38.534 tors. eta vs tors. theta energy: -26.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -522.719667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.719667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.719667 (E_RNA) where: Base-Base interactions energy: -325.646 where: short stacking energy: -145.380 Base-Backbone interact. energy: -1.507 local terms energy: -195.567177 where: bonds (distance) C4'-P energy: -42.070 bonds (distance) P-C4' energy: -52.697 flat angles C4'-P-C4' energy: -47.407 flat angles P-C4'-P energy: -34.403 tors. eta vs tors. theta energy: -18.990 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: 9, replica: 4 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -317.870498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.870498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.870498 (E_RNA) where: Base-Base interactions energy: -178.825 where: short stacking energy: -104.522 Base-Backbone interact. energy: -0.453 local terms energy: -138.592912 where: bonds (distance) C4'-P energy: -38.820 bonds (distance) P-C4' energy: -41.063 flat angles C4'-P-C4' energy: -28.985 flat angles P-C4'-P energy: -18.558 tors. eta vs tors. theta energy: -11.168 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: 2 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -224.974550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.974550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.974550 (E_RNA) where: Base-Base interactions energy: -74.069 where: short stacking energy: -66.678 Base-Backbone interact. energy: -0.210 local terms energy: -150.696235 where: bonds (distance) C4'-P energy: -41.595 bonds (distance) P-C4' energy: -44.233 flat angles C4'-P-C4' energy: -36.223 flat angles P-C4'-P energy: -24.747 tors. eta vs tors. theta energy: -3.898 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: 1, replica: 3 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -929.233498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.233498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.233498 (E_RNA) where: Base-Base interactions energy: -640.016 where: short stacking energy: -261.733 Base-Backbone interact. energy: -1.782 local terms energy: -287.435577 where: bonds (distance) C4'-P energy: -55.335 bonds (distance) P-C4' energy: -54.848 flat angles C4'-P-C4' energy: -62.904 flat angles P-C4'-P energy: -45.080 tors. eta vs tors. theta energy: -69.268 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: 8 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -837.349149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.349149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.349149 (E_RNA) where: Base-Base interactions energy: -583.177 where: short stacking energy: -236.061 Base-Backbone interact. energy: 0.420 local terms energy: -254.592335 where: bonds (distance) C4'-P energy: -43.155 bonds (distance) P-C4' energy: -50.209 flat angles C4'-P-C4' energy: -59.912 flat angles P-C4'-P energy: -39.642 tors. eta vs tors. theta energy: -61.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -788.572070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.572070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.572070 (E_RNA) where: Base-Base interactions energy: -535.702 where: short stacking energy: -231.479 Base-Backbone interact. energy: 0.211 local terms energy: -253.081033 where: bonds (distance) C4'-P energy: -51.878 bonds (distance) P-C4' energy: -46.306 flat angles C4'-P-C4' energy: -57.014 flat angles P-C4'-P energy: -30.124 tors. eta vs tors. theta energy: -67.759 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: 1 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -776.316092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.316092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.316092 (E_RNA) where: Base-Base interactions energy: -525.709 where: short stacking energy: -228.277 Base-Backbone interact. energy: -1.310 local terms energy: -249.296515 where: bonds (distance) C4'-P energy: -52.658 bonds (distance) P-C4' energy: -50.339 flat angles C4'-P-C4' energy: -47.752 flat angles P-C4'-P energy: -36.707 tors. eta vs tors. theta energy: -61.841 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: 9 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -731.213920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.213920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.213920 (E_RNA) where: Base-Base interactions energy: -494.751 where: short stacking energy: -233.572 Base-Backbone interact. energy: -0.466 local terms energy: -235.997033 where: bonds (distance) C4'-P energy: -44.778 bonds (distance) P-C4' energy: -46.380 flat angles C4'-P-C4' energy: -49.661 flat angles P-C4'-P energy: -31.620 tors. eta vs tors. theta energy: -63.559 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: 7 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -558.304532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.304532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.304532 (E_RNA) where: Base-Base interactions energy: -356.316 where: short stacking energy: -169.659 Base-Backbone interact. energy: 0.162 local terms energy: -202.150008 where: bonds (distance) C4'-P energy: -38.379 bonds (distance) P-C4' energy: -47.866 flat angles C4'-P-C4' energy: -46.709 flat angles P-C4'-P energy: -33.603 tors. eta vs tors. theta energy: -35.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -627.235585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.235585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.235585 (E_RNA) where: Base-Base interactions energy: -404.182 where: short stacking energy: -202.914 Base-Backbone interact. energy: -1.026 local terms energy: -222.027651 where: bonds (distance) C4'-P energy: -43.545 bonds (distance) P-C4' energy: -44.782 flat angles C4'-P-C4' energy: -50.531 flat angles P-C4'-P energy: -27.516 tors. eta vs tors. theta energy: -55.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -517.250898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.250898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.250898 (E_RNA) where: Base-Base interactions energy: -337.839 where: short stacking energy: -151.638 Base-Backbone interact. energy: -0.722 local terms energy: -178.689907 where: bonds (distance) C4'-P energy: -34.066 bonds (distance) P-C4' energy: -36.535 flat angles C4'-P-C4' energy: -47.490 flat angles P-C4'-P energy: -33.935 tors. eta vs tors. theta energy: -26.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -302.351848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.351848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.351848 (E_RNA) where: Base-Base interactions energy: -134.639 where: short stacking energy: -76.298 Base-Backbone interact. energy: -1.086 local terms energy: -166.627412 where: bonds (distance) C4'-P energy: -43.382 bonds (distance) P-C4' energy: -35.523 flat angles C4'-P-C4' energy: -47.610 flat angles P-C4'-P energy: -28.665 tors. eta vs tors. theta energy: -11.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -233.025802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.025802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.025802 (E_RNA) where: Base-Base interactions energy: -87.905 where: short stacking energy: -57.928 Base-Backbone interact. energy: 1.843 local terms energy: -146.963717 where: bonds (distance) C4'-P energy: -47.274 bonds (distance) P-C4' energy: -38.922 flat angles C4'-P-C4' energy: -39.870 flat angles P-C4'-P energy: -19.537 tors. eta vs tors. theta energy: -1.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -910.220091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.220091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.220091 (E_RNA) where: Base-Base interactions energy: -656.345 where: short stacking energy: -263.467 Base-Backbone interact. energy: -0.666 local terms energy: -253.209185 where: bonds (distance) C4'-P energy: -46.074 bonds (distance) P-C4' energy: -45.125 flat angles C4'-P-C4' energy: -55.317 flat angles P-C4'-P energy: -38.911 tors. eta vs tors. theta energy: -67.782 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: 226 Temperature: 0.950000 Total energy: -853.094638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.094638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.094638 (E_RNA) where: Base-Base interactions energy: -595.203 where: short stacking energy: -243.866 Base-Backbone interact. energy: -0.748 local terms energy: -257.143692 where: bonds (distance) C4'-P energy: -45.279 bonds (distance) P-C4' energy: -55.639 flat angles C4'-P-C4' energy: -58.852 flat angles P-C4'-P energy: -32.305 tors. eta vs tors. theta energy: -65.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -764.574937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.574937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.574937 (E_RNA) where: Base-Base interactions energy: -524.807 where: short stacking energy: -223.181 Base-Backbone interact. energy: -0.078 local terms energy: -239.690129 where: bonds (distance) C4'-P energy: -43.442 bonds (distance) P-C4' energy: -45.594 flat angles C4'-P-C4' energy: -50.955 flat angles P-C4'-P energy: -35.957 tors. eta vs tors. theta energy: -63.741 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: 1 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -765.091803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.091803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.091803 (E_RNA) where: Base-Base interactions energy: -525.506 where: short stacking energy: -214.947 Base-Backbone interact. energy: 0.156 local terms energy: -239.742105 where: bonds (distance) C4'-P energy: -42.517 bonds (distance) P-C4' energy: -44.901 flat angles C4'-P-C4' energy: -57.202 flat angles P-C4'-P energy: -38.604 tors. eta vs tors. theta energy: -56.518 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: 9 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -739.261122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.261122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.261122 (E_RNA) where: Base-Base interactions energy: -500.654 where: short stacking energy: -215.525 Base-Backbone interact. energy: -0.877 local terms energy: -237.729795 where: bonds (distance) C4'-P energy: -41.025 bonds (distance) P-C4' energy: -39.865 flat angles C4'-P-C4' energy: -53.366 flat angles P-C4'-P energy: -40.744 tors. eta vs tors. theta energy: -62.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -562.808803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.808803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.808803 (E_RNA) where: Base-Base interactions energy: -349.868 where: short stacking energy: -165.213 Base-Backbone interact. energy: -0.580 local terms energy: -212.361288 where: bonds (distance) C4'-P energy: -47.145 bonds (distance) P-C4' energy: -46.068 flat angles C4'-P-C4' energy: -46.839 flat angles P-C4'-P energy: -35.312 tors. eta vs tors. theta energy: -36.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -583.042485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.042485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.042485 (E_RNA) where: Base-Base interactions energy: -362.102 where: short stacking energy: -173.229 Base-Backbone interact. energy: -0.389 local terms energy: -220.552185 where: bonds (distance) C4'-P energy: -47.151 bonds (distance) P-C4' energy: -44.387 flat angles C4'-P-C4' energy: -50.436 flat angles P-C4'-P energy: -30.516 tors. eta vs tors. theta energy: -48.062 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: 10 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -478.253609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.253609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.253609 (E_RNA) where: Base-Base interactions energy: -301.327 where: short stacking energy: -130.331 Base-Backbone interact. energy: -1.890 local terms energy: -175.037283 where: bonds (distance) C4'-P energy: -33.719 bonds (distance) P-C4' energy: -50.529 flat angles C4'-P-C4' energy: -40.016 flat angles P-C4'-P energy: -30.768 tors. eta vs tors. theta energy: -20.004 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: 4 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -277.645511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.645511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.645511 (E_RNA) where: Base-Base interactions energy: -124.084 where: short stacking energy: -80.535 Base-Backbone interact. energy: -0.434 local terms energy: -153.127370 where: bonds (distance) C4'-P energy: -44.631 bonds (distance) P-C4' energy: -45.036 flat angles C4'-P-C4' energy: -44.010 flat angles P-C4'-P energy: -26.908 tors. eta vs tors. theta energy: 7.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -207.354031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.354031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.354031 (E_RNA) where: Base-Base interactions energy: -58.491 where: short stacking energy: -51.712 Base-Backbone interact. energy: -1.484 local terms energy: -147.378854 where: bonds (distance) C4'-P energy: -47.119 bonds (distance) P-C4' energy: -43.102 flat angles C4'-P-C4' energy: -41.508 flat angles P-C4'-P energy: -26.950 tors. eta vs tors. theta energy: 11.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -913.770542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.770542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.770542 (E_RNA) where: Base-Base interactions energy: -645.854 where: short stacking energy: -271.290 Base-Backbone interact. energy: -0.901 local terms energy: -267.016048 where: bonds (distance) C4'-P energy: -55.057 bonds (distance) P-C4' energy: -42.369 flat angles C4'-P-C4' energy: -57.815 flat angles P-C4'-P energy: -40.466 tors. eta vs tors. theta energy: -71.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -869.778552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.778552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.778552 (E_RNA) where: Base-Base interactions energy: -597.081 where: short stacking energy: -244.171 Base-Backbone interact. energy: -2.627 local terms energy: -270.071325 where: bonds (distance) C4'-P energy: -55.613 bonds (distance) P-C4' energy: -51.524 flat angles C4'-P-C4' energy: -60.570 flat angles P-C4'-P energy: -31.683 tors. eta vs tors. theta energy: -70.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -759.115717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.115717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.115717 (E_RNA) where: Base-Base interactions energy: -511.983 where: short stacking energy: -219.950 Base-Backbone interact. energy: -0.711 local terms energy: -246.421871 where: bonds (distance) C4'-P energy: -49.336 bonds (distance) P-C4' energy: -47.812 flat angles C4'-P-C4' energy: -53.100 flat angles P-C4'-P energy: -33.977 tors. eta vs tors. theta energy: -62.196 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: 1 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -765.094438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.094438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.094438 (E_RNA) where: Base-Base interactions energy: -500.896 where: short stacking energy: -207.330 Base-Backbone interact. energy: -0.094 local terms energy: -264.104089 where: bonds (distance) C4'-P energy: -46.464 bonds (distance) P-C4' energy: -54.105 flat angles C4'-P-C4' energy: -60.922 flat angles P-C4'-P energy: -41.244 tors. eta vs tors. theta energy: -61.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -748.640374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.640374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.640374 (E_RNA) where: Base-Base interactions energy: -491.868 where: short stacking energy: -218.287 Base-Backbone interact. energy: -2.172 local terms energy: -254.600988 where: bonds (distance) C4'-P energy: -48.254 bonds (distance) P-C4' energy: -61.167 flat angles C4'-P-C4' energy: -49.263 flat angles P-C4'-P energy: -34.258 tors. eta vs tors. theta energy: -61.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -555.194618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.194618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.194618 (E_RNA) where: Base-Base interactions energy: -351.705 where: short stacking energy: -177.997 Base-Backbone interact. energy: -0.453 local terms energy: -203.036398 where: bonds (distance) C4'-P energy: -41.850 bonds (distance) P-C4' energy: -50.773 flat angles C4'-P-C4' energy: -48.516 flat angles P-C4'-P energy: -16.733 tors. eta vs tors. theta energy: -45.164 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: 5 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -598.489227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.489227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.489227 (E_RNA) where: Base-Base interactions energy: -383.686 where: short stacking energy: -170.674 Base-Backbone interact. energy: 0.311 local terms energy: -215.113863 where: bonds (distance) C4'-P energy: -46.390 bonds (distance) P-C4' energy: -46.615 flat angles C4'-P-C4' energy: -57.053 flat angles P-C4'-P energy: -19.624 tors. eta vs tors. theta energy: -45.432 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: 10 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -507.110021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.110021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.110021 (E_RNA) where: Base-Base interactions energy: -314.511 where: short stacking energy: -167.537 Base-Backbone interact. energy: 0.405 local terms energy: -193.004463 where: bonds (distance) C4'-P energy: -45.531 bonds (distance) P-C4' energy: -38.059 flat angles C4'-P-C4' energy: -49.475 flat angles P-C4'-P energy: -27.064 tors. eta vs tors. theta energy: -32.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -256.599098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.599098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.599098 (E_RNA) where: Base-Base interactions energy: -102.828 where: short stacking energy: -78.162 Base-Backbone interact. energy: -0.721 local terms energy: -153.050120 where: bonds (distance) C4'-P energy: -41.669 bonds (distance) P-C4' energy: -45.668 flat angles C4'-P-C4' energy: -42.305 flat angles P-C4'-P energy: -22.244 tors. eta vs tors. theta energy: -1.164 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: 2 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -228.365885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.365885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.365885 (E_RNA) where: Base-Base interactions energy: -76.943 where: short stacking energy: -74.510 Base-Backbone interact. energy: 2.006 local terms energy: -153.428619 where: bonds (distance) C4'-P energy: -50.198 bonds (distance) P-C4' energy: -38.045 flat angles C4'-P-C4' energy: -39.808 flat angles P-C4'-P energy: -22.378 tors. eta vs tors. theta energy: -3.000 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: 1, replica: 3 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -917.503848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.503848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.503848 (E_RNA) where: Base-Base interactions energy: -646.233 where: short stacking energy: -268.770 Base-Backbone interact. energy: 0.692 local terms energy: -271.962496 where: bonds (distance) C4'-P energy: -53.648 bonds (distance) P-C4' energy: -55.201 flat angles C4'-P-C4' energy: -54.719 flat angles P-C4'-P energy: -39.950 tors. eta vs tors. theta energy: -68.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -858.471205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.471205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.471205 (E_RNA) where: Base-Base interactions energy: -591.978 where: short stacking energy: -246.843 Base-Backbone interact. energy: -0.546 local terms energy: -265.947338 where: bonds (distance) C4'-P energy: -55.213 bonds (distance) P-C4' energy: -52.725 flat angles C4'-P-C4' energy: -52.946 flat angles P-C4'-P energy: -37.510 tors. eta vs tors. theta energy: -67.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -765.537161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.537161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.537161 (E_RNA) where: Base-Base interactions energy: -525.729 where: short stacking energy: -218.143 Base-Backbone interact. energy: -0.252 local terms energy: -239.555920 where: bonds (distance) C4'-P energy: -51.904 bonds (distance) P-C4' energy: -43.425 flat angles C4'-P-C4' energy: -50.631 flat angles P-C4'-P energy: -34.507 tors. eta vs tors. theta energy: -59.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -795.032158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.032158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.032158 (E_RNA) where: Base-Base interactions energy: -536.836 where: short stacking energy: -245.349 Base-Backbone interact. energy: -0.063 local terms energy: -258.132249 where: bonds (distance) C4'-P energy: -54.419 bonds (distance) P-C4' energy: -46.210 flat angles C4'-P-C4' energy: -55.944 flat angles P-C4'-P energy: -37.678 tors. eta vs tors. theta energy: -63.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -707.182930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.182930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.182930 (E_RNA) where: Base-Base interactions energy: -473.178 where: short stacking energy: -218.742 Base-Backbone interact. energy: -0.353 local terms energy: -233.651063 where: bonds (distance) C4'-P energy: -42.283 bonds (distance) P-C4' energy: -54.509 flat angles C4'-P-C4' energy: -41.902 flat angles P-C4'-P energy: -36.193 tors. eta vs tors. theta energy: -58.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -597.165313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.165313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.165313 (E_RNA) where: Base-Base interactions energy: -392.362 where: short stacking energy: -168.970 Base-Backbone interact. energy: -1.353 local terms energy: -203.450114 where: bonds (distance) C4'-P energy: -44.070 bonds (distance) P-C4' energy: -38.412 flat angles C4'-P-C4' energy: -49.075 flat angles P-C4'-P energy: -32.358 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: 7, replica: 5 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -635.322915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.322915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.322915 (E_RNA) where: Base-Base interactions energy: -409.486 where: short stacking energy: -198.119 Base-Backbone interact. energy: -0.685 local terms energy: -225.151590 where: bonds (distance) C4'-P energy: -41.510 bonds (distance) P-C4' energy: -35.581 flat angles C4'-P-C4' energy: -54.608 flat angles P-C4'-P energy: -34.235 tors. eta vs tors. theta energy: -59.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -508.007583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.007583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.007583 (E_RNA) where: Base-Base interactions energy: -299.895 where: short stacking energy: -135.323 Base-Backbone interact. energy: -2.462 local terms energy: -205.650169 where: bonds (distance) C4'-P energy: -47.875 bonds (distance) P-C4' energy: -50.782 flat angles C4'-P-C4' energy: -41.630 flat angles P-C4'-P energy: -33.431 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: 9, replica: 2 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -272.861283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.861283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.861283 (E_RNA) where: Base-Base interactions energy: -124.482 where: short stacking energy: -89.137 Base-Backbone interact. energy: 1.513 local terms energy: -149.892403 where: bonds (distance) C4'-P energy: -45.508 bonds (distance) P-C4' energy: -48.470 flat angles C4'-P-C4' energy: -38.582 flat angles P-C4'-P energy: -16.040 tors. eta vs tors. theta energy: -1.293 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: 4 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -218.184508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.184508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.184508 (E_RNA) where: Base-Base interactions energy: -81.493 where: short stacking energy: -74.615 Base-Backbone interact. energy: 6.575 local terms energy: -143.266460 where: bonds (distance) C4'-P energy: -43.482 bonds (distance) P-C4' energy: -40.246 flat angles C4'-P-C4' energy: -43.516 flat angles P-C4'-P energy: -20.946 tors. eta vs tors. theta energy: 4.923 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: 3 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -898.870887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.870887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.870887 (E_RNA) where: Base-Base interactions energy: -634.616 where: short stacking energy: -259.516 Base-Backbone interact. energy: -1.214 local terms energy: -263.041055 where: bonds (distance) C4'-P energy: -49.343 bonds (distance) P-C4' energy: -46.932 flat angles C4'-P-C4' energy: -59.630 flat angles P-C4'-P energy: -41.438 tors. eta vs tors. theta energy: -65.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -855.346808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.346808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.346808 (E_RNA) where: Base-Base interactions energy: -576.735 where: short stacking energy: -247.033 Base-Backbone interact. energy: -1.128 local terms energy: -277.484283 where: bonds (distance) C4'-P energy: -50.129 bonds (distance) P-C4' energy: -52.245 flat angles C4'-P-C4' energy: -57.457 flat angles P-C4'-P energy: -47.388 tors. eta vs tors. theta energy: -70.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -773.494255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.494255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.494255 (E_RNA) where: Base-Base interactions energy: -536.761 where: short stacking energy: -234.902 Base-Backbone interact. energy: -0.575 local terms energy: -236.158679 where: bonds (distance) C4'-P energy: -52.562 bonds (distance) P-C4' energy: -41.270 flat angles C4'-P-C4' energy: -49.048 flat angles P-C4'-P energy: -29.038 tors. eta vs tors. theta energy: -64.240 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: 9 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -735.589481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.589481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.589481 (E_RNA) where: Base-Base interactions energy: -496.937 where: short stacking energy: -231.788 Base-Backbone interact. energy: -0.121 local terms energy: -238.531101 where: bonds (distance) C4'-P energy: -47.201 bonds (distance) P-C4' energy: -43.141 flat angles C4'-P-C4' energy: -45.072 flat angles P-C4'-P energy: -37.846 tors. eta vs tors. theta energy: -65.270 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: 1 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -751.471927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.471927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.471927 (E_RNA) where: Base-Base interactions energy: -525.862 where: short stacking energy: -219.565 Base-Backbone interact. energy: 0.511 local terms energy: -226.121124 where: bonds (distance) C4'-P energy: -46.089 bonds (distance) P-C4' energy: -43.653 flat angles C4'-P-C4' energy: -51.539 flat angles P-C4'-P energy: -32.085 tors. eta vs tors. theta energy: -52.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -671.759901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.759901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.759901 (E_RNA) where: Base-Base interactions energy: -442.951 where: short stacking energy: -211.083 Base-Backbone interact. energy: 1.071 local terms energy: -229.880457 where: bonds (distance) C4'-P energy: -48.525 bonds (distance) P-C4' energy: -43.059 flat angles C4'-P-C4' energy: -42.850 flat angles P-C4'-P energy: -37.200 tors. eta vs tors. theta energy: -58.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -571.025460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.025460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.025460 (E_RNA) where: Base-Base interactions energy: -357.989 where: short stacking energy: -158.800 Base-Backbone interact. energy: -0.920 local terms energy: -212.116339 where: bonds (distance) C4'-P energy: -51.208 bonds (distance) P-C4' energy: -38.275 flat angles C4'-P-C4' energy: -52.740 flat angles P-C4'-P energy: -32.296 tors. eta vs tors. theta energy: -37.597 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: 8, replica: 10 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -474.805538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.805538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.805538 (E_RNA) where: Base-Base interactions energy: -298.414 where: short stacking energy: -147.262 Base-Backbone interact. energy: 4.454 local terms energy: -180.845759 where: bonds (distance) C4'-P energy: -42.188 bonds (distance) P-C4' energy: -45.050 flat angles C4'-P-C4' energy: -35.400 flat angles P-C4'-P energy: -32.282 tors. eta vs tors. theta energy: -25.925 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: 9, replica: 2 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -312.436305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.436305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.436305 (E_RNA) where: Base-Base interactions energy: -143.195 where: short stacking energy: -109.869 Base-Backbone interact. energy: -1.011 local terms energy: -168.230618 where: bonds (distance) C4'-P energy: -40.871 bonds (distance) P-C4' energy: -45.285 flat angles C4'-P-C4' energy: -43.019 flat angles P-C4'-P energy: -22.342 tors. eta vs tors. theta energy: -16.714 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: 4 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -233.154875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.154875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.154875 (E_RNA) where: Base-Base interactions energy: -83.711 where: short stacking energy: -75.064 Base-Backbone interact. energy: 0.079 local terms energy: -149.522727 where: bonds (distance) C4'-P energy: -43.613 bonds (distance) P-C4' energy: -37.271 flat angles C4'-P-C4' energy: -41.107 flat angles P-C4'-P energy: -25.544 tors. eta vs tors. theta energy: -1.988 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: 8 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -884.384493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.384493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.384493 (E_RNA) where: Base-Base interactions energy: -602.096 where: short stacking energy: -266.570 Base-Backbone interact. energy: -3.278 local terms energy: -279.010377 where: bonds (distance) C4'-P energy: -46.355 bonds (distance) P-C4' energy: -53.225 flat angles C4'-P-C4' energy: -59.076 flat angles P-C4'-P energy: -45.159 tors. eta vs tors. theta energy: -75.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -871.799771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.799771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.799771 (E_RNA) where: Base-Base interactions energy: -604.001 where: short stacking energy: -257.673 Base-Backbone interact. energy: -1.063 local terms energy: -266.736048 where: bonds (distance) C4'-P energy: -44.475 bonds (distance) P-C4' energy: -53.225 flat angles C4'-P-C4' energy: -58.814 flat angles P-C4'-P energy: -42.842 tors. eta vs tors. theta energy: -67.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -767.154735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.154735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.154735 (E_RNA) where: Base-Base interactions energy: -510.545 where: short stacking energy: -244.642 Base-Backbone interact. energy: -0.183 local terms energy: -256.426308 where: bonds (distance) C4'-P energy: -40.842 bonds (distance) P-C4' energy: -52.092 flat angles C4'-P-C4' energy: -55.487 flat angles P-C4'-P energy: -39.132 tors. eta vs tors. theta energy: -68.874 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: 6 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -750.199759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.199759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.199759 (E_RNA) where: Base-Base interactions energy: -497.958 where: short stacking energy: -215.321 Base-Backbone interact. energy: 0.347 local terms energy: -252.589084 where: bonds (distance) C4'-P energy: -50.934 bonds (distance) P-C4' energy: -56.240 flat angles C4'-P-C4' energy: -54.637 flat angles P-C4'-P energy: -32.057 tors. eta vs tors. theta energy: -58.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -681.920695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.920695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.920695 (E_RNA) where: Base-Base interactions energy: -449.584 where: short stacking energy: -212.580 Base-Backbone interact. energy: -0.811 local terms energy: -231.525586 where: bonds (distance) C4'-P energy: -49.789 bonds (distance) P-C4' energy: -46.647 flat angles C4'-P-C4' energy: -49.422 flat angles P-C4'-P energy: -24.602 tors. eta vs tors. theta energy: -61.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -703.147450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.147450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.147450 (E_RNA) where: Base-Base interactions energy: -476.272 where: short stacking energy: -207.064 Base-Backbone interact. energy: -1.330 local terms energy: -225.545835 where: bonds (distance) C4'-P energy: -46.673 bonds (distance) P-C4' energy: -42.069 flat angles C4'-P-C4' energy: -48.548 flat angles P-C4'-P energy: -28.971 tors. eta vs tors. theta energy: -59.285 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: 7, replica: 7 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -596.394651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.394651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.394651 (E_RNA) where: Base-Base interactions energy: -379.244 where: short stacking energy: -171.328 Base-Backbone interact. energy: -0.823 local terms energy: -216.328180 where: bonds (distance) C4'-P energy: -42.772 bonds (distance) P-C4' energy: -41.934 flat angles C4'-P-C4' energy: -52.028 flat angles P-C4'-P energy: -34.351 tors. eta vs tors. theta energy: -45.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -498.798565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.798565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.798565 (E_RNA) where: Base-Base interactions energy: -318.212 where: short stacking energy: -147.164 Base-Backbone interact. energy: 0.180 local terms energy: -180.766198 where: bonds (distance) C4'-P energy: -34.466 bonds (distance) P-C4' energy: -50.608 flat angles C4'-P-C4' energy: -47.932 flat angles P-C4'-P energy: -16.728 tors. eta vs tors. theta energy: -31.032 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: 4 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -256.646347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.646347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.646347 (E_RNA) where: Base-Base interactions energy: -110.009 where: short stacking energy: -91.889 Base-Backbone interact. energy: -0.603 local terms energy: -146.033983 where: bonds (distance) C4'-P energy: -37.125 bonds (distance) P-C4' energy: -50.562 flat angles C4'-P-C4' energy: -32.667 flat angles P-C4'-P energy: -18.843 tors. eta vs tors. theta energy: -6.837 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: 10, replica: 2 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -259.227035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.227035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.227035 (E_RNA) where: Base-Base interactions energy: -106.147 where: short stacking energy: -59.513 Base-Backbone interact. energy: 1.345 local terms energy: -154.424528 where: bonds (distance) C4'-P energy: -49.812 bonds (distance) P-C4' energy: -55.831 flat angles C4'-P-C4' energy: -28.046 flat angles P-C4'-P energy: -24.593 tors. eta vs tors. theta energy: 3.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -887.535804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.535804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.535804 (E_RNA) where: Base-Base interactions energy: -617.171 where: short stacking energy: -256.841 Base-Backbone interact. energy: -0.966 local terms energy: -269.398481 where: bonds (distance) C4'-P energy: -48.775 bonds (distance) P-C4' energy: -54.747 flat angles C4'-P-C4' energy: -56.414 flat angles P-C4'-P energy: -35.815 tors. eta vs tors. theta energy: -73.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -890.700983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.700983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.700983 (E_RNA) where: Base-Base interactions energy: -621.392 where: short stacking energy: -253.206 Base-Backbone interact. energy: -2.105 local terms energy: -267.204243 where: bonds (distance) C4'-P energy: -49.868 bonds (distance) P-C4' energy: -46.016 flat angles C4'-P-C4' energy: -55.337 flat angles P-C4'-P energy: -47.175 tors. eta vs tors. theta energy: -68.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -776.449846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.449846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.449846 (E_RNA) where: Base-Base interactions energy: -534.667 where: short stacking energy: -243.384 Base-Backbone interact. energy: 0.727 local terms energy: -242.509602 where: bonds (distance) C4'-P energy: -47.942 bonds (distance) P-C4' energy: -48.309 flat angles C4'-P-C4' energy: -50.278 flat angles P-C4'-P energy: -32.293 tors. eta vs tors. theta energy: -63.687 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: 231 Temperature: 1.050000 Total energy: -759.419935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.419935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.419935 (E_RNA) where: Base-Base interactions energy: -518.916 where: short stacking energy: -222.533 Base-Backbone interact. energy: -1.216 local terms energy: -239.287270 where: bonds (distance) C4'-P energy: -46.422 bonds (distance) P-C4' energy: -39.452 flat angles C4'-P-C4' energy: -49.302 flat angles P-C4'-P energy: -33.031 tors. eta vs tors. theta energy: -71.080 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: 5 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -690.679952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.679952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.679952 (E_RNA) where: Base-Base interactions energy: -456.864 where: short stacking energy: -226.938 Base-Backbone interact. energy: -0.770 local terms energy: -233.045556 where: bonds (distance) C4'-P energy: -42.930 bonds (distance) P-C4' energy: -48.174 flat angles C4'-P-C4' energy: -41.995 flat angles P-C4'-P energy: -35.899 tors. eta vs tors. theta energy: -64.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -669.386916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.386916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.386916 (E_RNA) where: Base-Base interactions energy: -450.140 where: short stacking energy: -187.249 Base-Backbone interact. energy: -0.777 local terms energy: -218.469527 where: bonds (distance) C4'-P energy: -35.301 bonds (distance) P-C4' energy: -46.559 flat angles C4'-P-C4' energy: -53.275 flat angles P-C4'-P energy: -31.697 tors. eta vs tors. theta energy: -51.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -586.894375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.894375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.894375 (E_RNA) where: Base-Base interactions energy: -375.481 where: short stacking energy: -170.449 Base-Backbone interact. energy: -1.684 local terms energy: -209.729037 where: bonds (distance) C4'-P energy: -45.244 bonds (distance) P-C4' energy: -34.361 flat angles C4'-P-C4' energy: -49.341 flat angles P-C4'-P energy: -45.671 tors. eta vs tors. theta energy: -35.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -499.771250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.771250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.771250 (E_RNA) where: Base-Base interactions energy: -316.262 where: short stacking energy: -148.363 Base-Backbone interact. energy: -0.158 local terms energy: -183.351181 where: bonds (distance) C4'-P energy: -49.043 bonds (distance) P-C4' energy: -43.676 flat angles C4'-P-C4' energy: -32.522 flat angles P-C4'-P energy: -28.996 tors. eta vs tors. theta energy: -29.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -271.786792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.786792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.786792 (E_RNA) where: Base-Base interactions energy: -127.298 where: short stacking energy: -72.314 Base-Backbone interact. energy: -0.897 local terms energy: -143.591882 where: bonds (distance) C4'-P energy: -49.469 bonds (distance) P-C4' energy: -43.554 flat angles C4'-P-C4' energy: -35.158 flat angles P-C4'-P energy: -15.396 tors. eta vs tors. theta energy: -0.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -233.583706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.583706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.583706 (E_RNA) where: Base-Base interactions energy: -105.744 where: short stacking energy: -74.650 Base-Backbone interact. energy: -0.856 local terms energy: -126.983065 where: bonds (distance) C4'-P energy: -34.326 bonds (distance) P-C4' energy: -45.488 flat angles C4'-P-C4' energy: -42.806 flat angles P-C4'-P energy: -14.319 tors. eta vs tors. theta energy: 9.957 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: 232 Temperature: 0.900000 Total energy: -887.440448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.440448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.440448 (E_RNA) where: Base-Base interactions energy: -619.726 where: short stacking energy: -262.436 Base-Backbone interact. energy: 1.396 local terms energy: -269.110704 where: bonds (distance) C4'-P energy: -52.028 bonds (distance) P-C4' energy: -50.741 flat angles C4'-P-C4' energy: -50.626 flat angles P-C4'-P energy: -42.323 tors. eta vs tors. theta energy: -73.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -896.091894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.091894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.091894 (E_RNA) where: Base-Base interactions energy: -624.049 where: short stacking energy: -250.759 Base-Backbone interact. energy: 0.458 local terms energy: -272.501085 where: bonds (distance) C4'-P energy: -57.976 bonds (distance) P-C4' energy: -54.063 flat angles C4'-P-C4' energy: -57.017 flat angles P-C4'-P energy: -34.806 tors. eta vs tors. theta energy: -68.639 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: 9 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -796.139502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.139502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.139502 (E_RNA) where: Base-Base interactions energy: -536.485 where: short stacking energy: -255.800 Base-Backbone interact. energy: -0.759 local terms energy: -258.895488 where: bonds (distance) C4'-P energy: -49.328 bonds (distance) P-C4' energy: -51.920 flat angles C4'-P-C4' energy: -53.657 flat angles P-C4'-P energy: -32.286 tors. eta vs tors. theta energy: -71.704 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: 6 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -719.796933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.796933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.796933 (E_RNA) where: Base-Base interactions energy: -493.857 where: short stacking energy: -216.416 Base-Backbone interact. energy: 0.548 local terms energy: -226.488344 where: bonds (distance) C4'-P energy: -34.792 bonds (distance) P-C4' energy: -46.208 flat angles C4'-P-C4' energy: -53.748 flat angles P-C4'-P energy: -34.068 tors. eta vs tors. theta energy: -57.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -702.777999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.777999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.777999 (E_RNA) where: Base-Base interactions energy: -463.439 where: short stacking energy: -217.991 Base-Backbone interact. energy: -0.758 local terms energy: -238.581302 where: bonds (distance) C4'-P energy: -44.758 bonds (distance) P-C4' energy: -44.216 flat angles C4'-P-C4' energy: -50.049 flat angles P-C4'-P energy: -34.707 tors. eta vs tors. theta energy: -64.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -659.843315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.843315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.843315 (E_RNA) where: Base-Base interactions energy: -438.476 where: short stacking energy: -203.362 Base-Backbone interact. energy: -0.501 local terms energy: -220.866957 where: bonds (distance) C4'-P energy: -43.946 bonds (distance) P-C4' energy: -46.850 flat angles C4'-P-C4' energy: -49.558 flat angles P-C4'-P energy: -32.528 tors. eta vs tors. theta energy: -47.986 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: 7 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -568.913941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.913941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.913941 (E_RNA) where: Base-Base interactions energy: -364.806 where: short stacking energy: -155.599 Base-Backbone interact. energy: -3.051 local terms energy: -201.057433 where: bonds (distance) C4'-P energy: -42.890 bonds (distance) P-C4' energy: -44.288 flat angles C4'-P-C4' energy: -43.569 flat angles P-C4'-P energy: -37.592 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: 8, replica: 10 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -479.538876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.538876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.538876 (E_RNA) where: Base-Base interactions energy: -285.446 where: short stacking energy: -129.598 Base-Backbone interact. energy: 2.165 local terms energy: -196.257679 where: bonds (distance) C4'-P energy: -53.508 bonds (distance) P-C4' energy: -43.875 flat angles C4'-P-C4' energy: -45.669 flat angles P-C4'-P energy: -25.935 tors. eta vs tors. theta energy: -27.271 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: 4 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -263.107538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.107538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.107538 (E_RNA) where: Base-Base interactions energy: -104.500 where: short stacking energy: -82.181 Base-Backbone interact. energy: -0.916 local terms energy: -157.691862 where: bonds (distance) C4'-P energy: -41.516 bonds (distance) P-C4' energy: -44.540 flat angles C4'-P-C4' energy: -39.781 flat angles P-C4'-P energy: -19.753 tors. eta vs tors. theta energy: -12.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -221.395065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.395065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.395065 (E_RNA) where: Base-Base interactions energy: -59.938 where: short stacking energy: -58.386 Base-Backbone interact. energy: -2.028 local terms energy: -159.428676 where: bonds (distance) C4'-P energy: -50.938 bonds (distance) P-C4' energy: -45.810 flat angles C4'-P-C4' energy: -29.494 flat angles P-C4'-P energy: -40.540 tors. eta vs tors. theta energy: 7.354 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: 8 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -883.690553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.690553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.690553 (E_RNA) where: Base-Base interactions energy: -607.970 where: short stacking energy: -261.548 Base-Backbone interact. energy: -0.591 local terms energy: -275.130118 where: bonds (distance) C4'-P energy: -53.336 bonds (distance) P-C4' energy: -56.923 flat angles C4'-P-C4' energy: -60.461 flat angles P-C4'-P energy: -32.997 tors. eta vs tors. theta energy: -71.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -891.054250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.054250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.054250 (E_RNA) where: Base-Base interactions energy: -632.906 where: short stacking energy: -258.760 Base-Backbone interact. energy: 1.053 local terms energy: -259.201311 where: bonds (distance) C4'-P energy: -53.090 bonds (distance) P-C4' energy: -45.092 flat angles C4'-P-C4' energy: -55.568 flat angles P-C4'-P energy: -35.711 tors. eta vs tors. theta energy: -69.740 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: 9 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -815.609678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.609678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.609678 (E_RNA) where: Base-Base interactions energy: -558.923 where: short stacking energy: -251.131 Base-Backbone interact. energy: 0.343 local terms energy: -257.030210 where: bonds (distance) C4'-P energy: -54.669 bonds (distance) P-C4' energy: -46.544 flat angles C4'-P-C4' energy: -53.374 flat angles P-C4'-P energy: -30.664 tors. eta vs tors. theta energy: -71.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -739.649607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.649607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.649607 (E_RNA) where: Base-Base interactions energy: -500.137 where: short stacking energy: -239.138 Base-Backbone interact. energy: -0.946 local terms energy: -238.565858 where: bonds (distance) C4'-P energy: -39.737 bonds (distance) P-C4' energy: -41.561 flat angles C4'-P-C4' energy: -58.002 flat angles P-C4'-P energy: -37.819 tors. eta vs tors. theta energy: -61.446 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: 5 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -702.674080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.674080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.674080 (E_RNA) where: Base-Base interactions energy: -474.665 where: short stacking energy: -226.301 Base-Backbone interact. energy: -0.546 local terms energy: -227.462900 where: bonds (distance) C4'-P energy: -43.574 bonds (distance) P-C4' energy: -41.337 flat angles C4'-P-C4' energy: -47.545 flat angles P-C4'-P energy: -38.483 tors. eta vs tors. theta energy: -56.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -631.790074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.790074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.790074 (E_RNA) where: Base-Base interactions energy: -400.627 where: short stacking energy: -186.279 Base-Backbone interact. energy: -0.538 local terms energy: -230.624993 where: bonds (distance) C4'-P energy: -44.756 bonds (distance) P-C4' energy: -43.725 flat angles C4'-P-C4' energy: -56.089 flat angles P-C4'-P energy: -36.100 tors. eta vs tors. theta energy: -49.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -578.153428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.153428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.153428 (E_RNA) where: Base-Base interactions energy: -377.795 where: short stacking energy: -183.832 Base-Backbone interact. energy: -0.310 local terms energy: -200.048824 where: bonds (distance) C4'-P energy: -41.652 bonds (distance) P-C4' energy: -42.526 flat angles C4'-P-C4' energy: -49.601 flat angles P-C4'-P energy: -25.322 tors. eta vs tors. theta energy: -40.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -479.368181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.368181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.368181 (E_RNA) where: Base-Base interactions energy: -284.126 where: short stacking energy: -125.915 Base-Backbone interact. energy: 0.727 local terms energy: -195.968453 where: bonds (distance) C4'-P energy: -42.483 bonds (distance) P-C4' energy: -43.127 flat angles C4'-P-C4' energy: -44.639 flat angles P-C4'-P energy: -34.826 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: 9, replica: 4 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -247.610042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.610042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.610042 (E_RNA) where: Base-Base interactions energy: -94.138 where: short stacking energy: -93.083 Base-Backbone interact. energy: -0.499 local terms energy: -152.973564 where: bonds (distance) C4'-P energy: -51.441 bonds (distance) P-C4' energy: -45.384 flat angles C4'-P-C4' energy: -30.085 flat angles P-C4'-P energy: -20.648 tors. eta vs tors. theta energy: -5.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -210.470799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.470799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.470799 (E_RNA) where: Base-Base interactions energy: -78.689 where: short stacking energy: -64.829 Base-Backbone interact. energy: -2.054 local terms energy: -129.727941 where: bonds (distance) C4'-P energy: -41.078 bonds (distance) P-C4' energy: -35.472 flat angles C4'-P-C4' energy: -39.285 flat angles P-C4'-P energy: -24.739 tors. eta vs tors. theta energy: 10.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -919.057213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.057213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.057213 (E_RNA) where: Base-Base interactions energy: -644.120 where: short stacking energy: -257.645 Base-Backbone interact. energy: -0.982 local terms energy: -273.955238 where: bonds (distance) C4'-P energy: -53.196 bonds (distance) P-C4' energy: -46.848 flat angles C4'-P-C4' energy: -56.316 flat angles P-C4'-P energy: -46.800 tors. eta vs tors. theta energy: -70.794 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: 8 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -859.538477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.538477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.538477 (E_RNA) where: Base-Base interactions energy: -595.873 where: short stacking energy: -260.019 Base-Backbone interact. energy: -1.359 local terms energy: -262.306184 where: bonds (distance) C4'-P energy: -36.456 bonds (distance) P-C4' energy: -50.490 flat angles C4'-P-C4' energy: -64.229 flat angles P-C4'-P energy: -40.261 tors. eta vs tors. theta energy: -70.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -826.302459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.302459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.302459 (E_RNA) where: Base-Base interactions energy: -556.484 where: short stacking energy: -250.947 Base-Backbone interact. energy: -0.287 local terms energy: -269.531275 where: bonds (distance) C4'-P energy: -53.496 bonds (distance) P-C4' energy: -49.604 flat angles C4'-P-C4' energy: -59.639 flat angles P-C4'-P energy: -37.177 tors. eta vs tors. theta energy: -69.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -738.588499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.588499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.588499 (E_RNA) where: Base-Base interactions energy: -480.802 where: short stacking energy: -218.294 Base-Backbone interact. energy: -0.242 local terms energy: -257.544760 where: bonds (distance) C4'-P energy: -44.847 bonds (distance) P-C4' energy: -53.284 flat angles C4'-P-C4' energy: -55.991 flat angles P-C4'-P energy: -38.215 tors. eta vs tors. theta energy: -65.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -701.566912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.566912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.566912 (E_RNA) where: Base-Base interactions energy: -476.334 where: short stacking energy: -207.581 Base-Backbone interact. energy: -1.017 local terms energy: -224.216017 where: bonds (distance) C4'-P energy: -39.519 bonds (distance) P-C4' energy: -43.558 flat angles C4'-P-C4' energy: -54.255 flat angles P-C4'-P energy: -33.974 tors. eta vs tors. theta energy: -52.910 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: 1 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -629.333213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.333213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.333213 (E_RNA) where: Base-Base interactions energy: -398.084 where: short stacking energy: -182.200 Base-Backbone interact. energy: -1.733 local terms energy: -229.516254 where: bonds (distance) C4'-P energy: -48.898 bonds (distance) P-C4' energy: -40.822 flat angles C4'-P-C4' energy: -55.967 flat angles P-C4'-P energy: -31.793 tors. eta vs tors. theta energy: -52.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -592.225727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.225727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.225727 (E_RNA) where: Base-Base interactions energy: -383.572 where: short stacking energy: -170.562 Base-Backbone interact. energy: -0.655 local terms energy: -207.999125 where: bonds (distance) C4'-P energy: -46.385 bonds (distance) P-C4' energy: -45.529 flat angles C4'-P-C4' energy: -34.076 flat angles P-C4'-P energy: -33.000 tors. eta vs tors. theta energy: -49.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -478.401585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.401585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.401585 (E_RNA) where: Base-Base interactions energy: -297.709 where: short stacking energy: -131.112 Base-Backbone interact. energy: -1.147 local terms energy: -179.545775 where: bonds (distance) C4'-P energy: -43.956 bonds (distance) P-C4' energy: -41.306 flat angles C4'-P-C4' energy: -46.968 flat angles P-C4'-P energy: -30.478 tors. eta vs tors. theta energy: -16.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -278.823130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.823130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.823130 (E_RNA) where: Base-Base interactions energy: -127.032 where: short stacking energy: -88.517 Base-Backbone interact. energy: 2.971 local terms energy: -154.762386 where: bonds (distance) C4'-P energy: -47.431 bonds (distance) P-C4' energy: -48.199 flat angles C4'-P-C4' energy: -41.826 flat angles P-C4'-P energy: -16.063 tors. eta vs tors. theta energy: -1.243 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: 10, replica: 2 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -232.363012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.363012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.363012 (E_RNA) where: Base-Base interactions energy: -78.526 where: short stacking energy: -62.983 Base-Backbone interact. energy: -0.947 local terms energy: -152.889578 where: bonds (distance) C4'-P energy: -46.222 bonds (distance) P-C4' energy: -53.131 flat angles C4'-P-C4' energy: -40.553 flat angles P-C4'-P energy: -13.334 tors. eta vs tors. theta energy: 0.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -906.563834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.563834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.563834 (E_RNA) where: Base-Base interactions energy: -631.272 where: short stacking energy: -254.300 Base-Backbone interact. energy: -1.066 local terms energy: -274.226477 where: bonds (distance) C4'-P energy: -51.528 bonds (distance) P-C4' energy: -57.606 flat angles C4'-P-C4' energy: -58.741 flat angles P-C4'-P energy: -38.055 tors. eta vs tors. theta energy: -68.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -872.354398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.354398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.354398 (E_RNA) where: Base-Base interactions energy: -623.970 where: short stacking energy: -251.246 Base-Backbone interact. energy: -2.116 local terms energy: -246.267695 where: bonds (distance) C4'-P energy: -51.281 bonds (distance) P-C4' energy: -46.128 flat angles C4'-P-C4' energy: -53.580 flat angles P-C4'-P energy: -25.807 tors. eta vs tors. theta energy: -69.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -796.206713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.206713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.206713 (E_RNA) where: Base-Base interactions energy: -539.331 where: short stacking energy: -243.076 Base-Backbone interact. energy: -0.644 local terms energy: -256.231497 where: bonds (distance) C4'-P energy: -40.616 bonds (distance) P-C4' energy: -50.021 flat angles C4'-P-C4' energy: -56.950 flat angles P-C4'-P energy: -37.867 tors. eta vs tors. theta energy: -70.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -732.501767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.501767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.501767 (E_RNA) where: Base-Base interactions energy: -482.800 where: short stacking energy: -204.793 Base-Backbone interact. energy: -0.338 local terms energy: -249.363828 where: bonds (distance) C4'-P energy: -45.528 bonds (distance) P-C4' energy: -56.920 flat angles C4'-P-C4' energy: -54.442 flat angles P-C4'-P energy: -29.585 tors. eta vs tors. theta energy: -62.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -690.229397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.229397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.229397 (E_RNA) where: Base-Base interactions energy: -455.606 where: short stacking energy: -213.635 Base-Backbone interact. energy: -1.262 local terms energy: -233.360901 where: bonds (distance) C4'-P energy: -40.760 bonds (distance) P-C4' energy: -49.019 flat angles C4'-P-C4' energy: -52.283 flat angles P-C4'-P energy: -38.231 tors. eta vs tors. theta energy: -53.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -584.622213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.622213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.622213 (E_RNA) where: Base-Base interactions energy: -387.833 where: short stacking energy: -167.651 Base-Backbone interact. energy: -0.702 local terms energy: -196.086875 where: bonds (distance) C4'-P energy: -52.456 bonds (distance) P-C4' energy: -41.317 flat angles C4'-P-C4' energy: -44.100 flat angles P-C4'-P energy: -22.581 tors. eta vs tors. theta energy: -35.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -599.904162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.904162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.904162 (E_RNA) where: Base-Base interactions energy: -388.613 where: short stacking energy: -175.049 Base-Backbone interact. energy: -0.325 local terms energy: -210.965280 where: bonds (distance) C4'-P energy: -49.527 bonds (distance) P-C4' energy: -46.607 flat angles C4'-P-C4' energy: -49.477 flat angles P-C4'-P energy: -26.278 tors. eta vs tors. theta energy: -39.076 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: 10 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -451.913128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.913128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.913128 (E_RNA) where: Base-Base interactions energy: -278.521 where: short stacking energy: -147.856 Base-Backbone interact. energy: 0.012 local terms energy: -173.404181 where: bonds (distance) C4'-P energy: -30.226 bonds (distance) P-C4' energy: -39.977 flat angles C4'-P-C4' energy: -41.678 flat angles P-C4'-P energy: -37.633 tors. eta vs tors. theta energy: -23.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -253.049641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.049641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.049641 (E_RNA) where: Base-Base interactions energy: -109.592 where: short stacking energy: -76.010 Base-Backbone interact. energy: 1.314 local terms energy: -144.771930 where: bonds (distance) C4'-P energy: -39.009 bonds (distance) P-C4' energy: -48.625 flat angles C4'-P-C4' energy: -45.046 flat angles P-C4'-P energy: -17.617 tors. eta vs tors. theta energy: 5.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -225.317538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.317538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.317538 (E_RNA) where: Base-Base interactions energy: -73.794 where: short stacking energy: -73.062 Base-Backbone interact. energy: -0.438 local terms energy: -151.085467 where: bonds (distance) C4'-P energy: -54.685 bonds (distance) P-C4' energy: -43.093 flat angles C4'-P-C4' energy: -39.850 flat angles P-C4'-P energy: -17.311 tors. eta vs tors. theta energy: 3.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -892.140838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.140838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.140838 (E_RNA) where: Base-Base interactions energy: -623.638 where: short stacking energy: -252.655 Base-Backbone interact. energy: -0.016 local terms energy: -268.487299 where: bonds (distance) C4'-P energy: -51.623 bonds (distance) P-C4' energy: -58.992 flat angles C4'-P-C4' energy: -51.399 flat angles P-C4'-P energy: -33.578 tors. eta vs tors. theta energy: -72.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -871.130289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.130289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.130289 (E_RNA) where: Base-Base interactions energy: -602.249 where: short stacking energy: -250.856 Base-Backbone interact. energy: -2.154 local terms energy: -266.727029 where: bonds (distance) C4'-P energy: -53.506 bonds (distance) P-C4' energy: -48.990 flat angles C4'-P-C4' energy: -54.590 flat angles P-C4'-P energy: -37.140 tors. eta vs tors. theta energy: -72.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -794.664070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.664070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.664070 (E_RNA) where: Base-Base interactions energy: -532.945 where: short stacking energy: -232.146 Base-Backbone interact. energy: -1.921 local terms energy: -259.798050 where: bonds (distance) C4'-P energy: -55.819 bonds (distance) P-C4' energy: -46.450 flat angles C4'-P-C4' energy: -58.600 flat angles P-C4'-P energy: -29.815 tors. eta vs tors. theta energy: -69.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -737.199188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.199188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.199188 (E_RNA) where: Base-Base interactions energy: -497.830 where: short stacking energy: -203.023 Base-Backbone interact. energy: -1.213 local terms energy: -238.156515 where: bonds (distance) C4'-P energy: -49.190 bonds (distance) P-C4' energy: -51.003 flat angles C4'-P-C4' energy: -41.336 flat angles P-C4'-P energy: -37.345 tors. eta vs tors. theta energy: -59.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -669.393225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.393225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.393225 (E_RNA) where: Base-Base interactions energy: -444.467 where: short stacking energy: -200.558 Base-Backbone interact. energy: 0.941 local terms energy: -225.867371 where: bonds (distance) C4'-P energy: -41.734 bonds (distance) P-C4' energy: -44.575 flat angles C4'-P-C4' energy: -46.498 flat angles P-C4'-P energy: -39.263 tors. eta vs tors. theta energy: -53.797 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: 236 Temperature: 1.150000 Total energy: -614.655925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.655925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.655925 (E_RNA) where: Base-Base interactions energy: -378.487 where: short stacking energy: -165.206 Base-Backbone interact. energy: -0.736 local terms energy: -235.433411 where: bonds (distance) C4'-P energy: -45.587 bonds (distance) P-C4' energy: -56.213 flat angles C4'-P-C4' energy: -53.365 flat angles P-C4'-P energy: -40.368 tors. eta vs tors. theta energy: -39.901 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: 1 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -609.766040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.766040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.766040 (E_RNA) where: Base-Base interactions energy: -391.779 where: short stacking energy: -180.930 Base-Backbone interact. energy: -0.251 local terms energy: -217.736021 where: bonds (distance) C4'-P energy: -46.932 bonds (distance) P-C4' energy: -42.764 flat angles C4'-P-C4' energy: -54.057 flat angles P-C4'-P energy: -30.168 tors. eta vs tors. theta energy: -43.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -478.670253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.670253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.670253 (E_RNA) where: Base-Base interactions energy: -270.617 where: short stacking energy: -133.276 Base-Backbone interact. energy: -1.096 local terms energy: -206.957224 where: bonds (distance) C4'-P energy: -48.973 bonds (distance) P-C4' energy: -47.322 flat angles C4'-P-C4' energy: -53.074 flat angles P-C4'-P energy: -35.319 tors. eta vs tors. theta energy: -22.270 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: 2 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -242.330791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.330791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.330791 (E_RNA) where: Base-Base interactions energy: -97.206 where: short stacking energy: -69.419 Base-Backbone interact. energy: -1.637 local terms energy: -143.487750 where: bonds (distance) C4'-P energy: -35.770 bonds (distance) P-C4' energy: -43.215 flat angles C4'-P-C4' energy: -38.995 flat angles P-C4'-P energy: -21.027 tors. eta vs tors. theta energy: -4.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -247.112207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.112207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.112207 (E_RNA) where: Base-Base interactions energy: -108.178 where: short stacking energy: -68.588 Base-Backbone interact. energy: 0.466 local terms energy: -139.400107 where: bonds (distance) C4'-P energy: -46.216 bonds (distance) P-C4' energy: -42.106 flat angles C4'-P-C4' energy: -37.662 flat angles P-C4'-P energy: -28.570 tors. eta vs tors. theta energy: 15.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -906.214122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.214122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.214122 (E_RNA) where: Base-Base interactions energy: -644.849 where: short stacking energy: -255.790 Base-Backbone interact. energy: 0.794 local terms energy: -262.159109 where: bonds (distance) C4'-P energy: -45.845 bonds (distance) P-C4' energy: -48.338 flat angles C4'-P-C4' energy: -56.701 flat angles P-C4'-P energy: -40.049 tors. eta vs tors. theta energy: -71.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -883.487161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.487161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.487161 (E_RNA) where: Base-Base interactions energy: -609.433 where: short stacking energy: -264.719 Base-Backbone interact. energy: -1.068 local terms energy: -272.985685 where: bonds (distance) C4'-P energy: -41.532 bonds (distance) P-C4' energy: -53.287 flat angles C4'-P-C4' energy: -60.070 flat angles P-C4'-P energy: -45.626 tors. eta vs tors. theta energy: -72.471 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: 3, replica: 9 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -807.333800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.333800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.333800 (E_RNA) where: Base-Base interactions energy: -546.281 where: short stacking energy: -242.019 Base-Backbone interact. energy: 0.969 local terms energy: -262.021504 where: bonds (distance) C4'-P energy: -46.703 bonds (distance) P-C4' energy: -51.820 flat angles C4'-P-C4' energy: -53.647 flat angles P-C4'-P energy: -39.904 tors. eta vs tors. theta energy: -69.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -752.115469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.115469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.115469 (E_RNA) where: Base-Base interactions energy: -494.160 where: short stacking energy: -214.284 Base-Backbone interact. energy: 3.578 local terms energy: -261.533158 where: bonds (distance) C4'-P energy: -53.768 bonds (distance) P-C4' energy: -53.053 flat angles C4'-P-C4' energy: -48.412 flat angles P-C4'-P energy: -34.897 tors. eta vs tors. theta energy: -71.404 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: 237 Temperature: 1.100000 Total energy: -688.240397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.240397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.240397 (E_RNA) where: Base-Base interactions energy: -465.524 where: short stacking energy: -209.879 Base-Backbone interact. energy: -0.037 local terms energy: -222.679238 where: bonds (distance) C4'-P energy: -49.080 bonds (distance) P-C4' energy: -47.067 flat angles C4'-P-C4' energy: -54.237 flat angles P-C4'-P energy: -26.148 tors. eta vs tors. theta energy: -46.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -611.400165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.400165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.400165 (E_RNA) where: Base-Base interactions energy: -392.447 where: short stacking energy: -187.992 Base-Backbone interact. energy: -1.409 local terms energy: -217.543923 where: bonds (distance) C4'-P energy: -45.917 bonds (distance) P-C4' energy: -53.846 flat angles C4'-P-C4' energy: -49.675 flat angles P-C4'-P energy: -25.931 tors. eta vs tors. theta energy: -42.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -577.742889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.742889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.742889 (E_RNA) where: Base-Base interactions energy: -379.670 where: short stacking energy: -176.138 Base-Backbone interact. energy: 1.667 local terms energy: -199.740374 where: bonds (distance) C4'-P energy: -43.427 bonds (distance) P-C4' energy: -45.388 flat angles C4'-P-C4' energy: -38.422 flat angles P-C4'-P energy: -23.584 tors. eta vs tors. theta energy: -48.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -467.174687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.174687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.174687 (E_RNA) where: Base-Base interactions energy: -280.968 where: short stacking energy: -140.947 Base-Backbone interact. energy: -0.673 local terms energy: -185.534039 where: bonds (distance) C4'-P energy: -38.580 bonds (distance) P-C4' energy: -41.484 flat angles C4'-P-C4' energy: -52.176 flat angles P-C4'-P energy: -28.307 tors. eta vs tors. theta energy: -24.987 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: 2 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -246.417193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.417193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.417193 (E_RNA) where: Base-Base interactions energy: -107.427 where: short stacking energy: -74.441 Base-Backbone interact. energy: 0.682 local terms energy: -139.672838 where: bonds (distance) C4'-P energy: -39.483 bonds (distance) P-C4' energy: -35.262 flat angles C4'-P-C4' energy: -43.479 flat angles P-C4'-P energy: -25.802 tors. eta vs tors. theta energy: 4.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -224.708518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.708518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.708518 (E_RNA) where: Base-Base interactions energy: -90.583 where: short stacking energy: -68.778 Base-Backbone interact. energy: 3.265 local terms energy: -137.390741 where: bonds (distance) C4'-P energy: -34.232 bonds (distance) P-C4' energy: -53.741 flat angles C4'-P-C4' energy: -35.993 flat angles P-C4'-P energy: -19.787 tors. eta vs tors. theta energy: 6.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -910.178249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.178249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.178249 (E_RNA) where: Base-Base interactions energy: -635.897 where: short stacking energy: -257.280 Base-Backbone interact. energy: 0.110 local terms energy: -274.391390 where: bonds (distance) C4'-P energy: -46.655 bonds (distance) P-C4' energy: -56.472 flat angles C4'-P-C4' energy: -54.216 flat angles P-C4'-P energy: -40.359 tors. eta vs tors. theta energy: -76.689 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: 8 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -867.426494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.426494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.426494 (E_RNA) where: Base-Base interactions energy: -603.031 where: short stacking energy: -258.031 Base-Backbone interact. energy: -0.693 local terms energy: -263.703041 where: bonds (distance) C4'-P energy: -49.937 bonds (distance) P-C4' energy: -50.067 flat angles C4'-P-C4' energy: -57.984 flat angles P-C4'-P energy: -38.229 tors. eta vs tors. theta energy: -67.487 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: 6 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -758.154760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.154760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.154760 (E_RNA) where: Base-Base interactions energy: -504.376 where: short stacking energy: -222.334 Base-Backbone interact. energy: -0.435 local terms energy: -253.343587 where: bonds (distance) C4'-P energy: -50.040 bonds (distance) P-C4' energy: -48.279 flat angles C4'-P-C4' energy: -60.576 flat angles P-C4'-P energy: -28.085 tors. eta vs tors. theta energy: -66.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -802.123157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.123157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.123157 (E_RNA) where: Base-Base interactions energy: -538.111 where: short stacking energy: -243.077 Base-Backbone interact. energy: -0.821 local terms energy: -263.191211 where: bonds (distance) C4'-P energy: -49.919 bonds (distance) P-C4' energy: -48.491 flat angles C4'-P-C4' energy: -55.375 flat angles P-C4'-P energy: -31.215 tors. eta vs tors. theta energy: -78.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -691.446891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.446891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.446891 (E_RNA) where: Base-Base interactions energy: -443.739 where: short stacking energy: -205.844 Base-Backbone interact. energy: -1.643 local terms energy: -246.065295 where: bonds (distance) C4'-P energy: -46.665 bonds (distance) P-C4' energy: -54.690 flat angles C4'-P-C4' energy: -48.485 flat angles P-C4'-P energy: -33.684 tors. eta vs tors. theta energy: -62.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -590.077922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.077922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.077922 (E_RNA) where: Base-Base interactions energy: -376.442 where: short stacking energy: -169.436 Base-Backbone interact. energy: -0.472 local terms energy: -213.163548 where: bonds (distance) C4'-P energy: -49.408 bonds (distance) P-C4' energy: -42.893 flat angles C4'-P-C4' energy: -53.919 flat angles P-C4'-P energy: -29.412 tors. eta vs tors. theta energy: -37.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -621.661615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.661615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.661615 (E_RNA) where: Base-Base interactions energy: -385.778 where: short stacking energy: -178.737 Base-Backbone interact. energy: -0.864 local terms energy: -235.020188 where: bonds (distance) C4'-P energy: -57.911 bonds (distance) P-C4' energy: -40.334 flat angles C4'-P-C4' energy: -50.039 flat angles P-C4'-P energy: -38.806 tors. eta vs tors. theta energy: -47.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -449.174366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.174366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.174366 (E_RNA) where: Base-Base interactions energy: -283.289 where: short stacking energy: -136.412 Base-Backbone interact. energy: 3.297 local terms energy: -169.182952 where: bonds (distance) C4'-P energy: -41.066 bonds (distance) P-C4' energy: -46.700 flat angles C4'-P-C4' energy: -39.627 flat angles P-C4'-P energy: -16.135 tors. eta vs tors. theta energy: -25.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -234.813263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.813263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.813263 (E_RNA) where: Base-Base interactions energy: -74.618 where: short stacking energy: -67.974 Base-Backbone interact. energy: 0.057 local terms energy: -160.252651 where: bonds (distance) C4'-P energy: -37.722 bonds (distance) P-C4' energy: -45.672 flat angles C4'-P-C4' energy: -42.107 flat angles P-C4'-P energy: -34.578 tors. eta vs tors. theta energy: -0.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -227.991898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.991898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.991898 (E_RNA) where: Base-Base interactions energy: -93.288 where: short stacking energy: -45.907 Base-Backbone interact. energy: -0.451 local terms energy: -134.253237 where: bonds (distance) C4'-P energy: -40.738 bonds (distance) P-C4' energy: -54.056 flat angles C4'-P-C4' energy: -31.017 flat angles P-C4'-P energy: -16.549 tors. eta vs tors. theta energy: 8.106 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: 3 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -904.768047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.768047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.768047 (E_RNA) where: Base-Base interactions energy: -639.088 where: short stacking energy: -249.575 Base-Backbone interact. energy: -1.811 local terms energy: -263.869101 where: bonds (distance) C4'-P energy: -53.484 bonds (distance) P-C4' energy: -49.901 flat angles C4'-P-C4' energy: -60.082 flat angles P-C4'-P energy: -32.468 tors. eta vs tors. theta energy: -67.934 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: 8 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -865.465589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.465589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.465589 (E_RNA) where: Base-Base interactions energy: -593.190 where: short stacking energy: -253.993 Base-Backbone interact. energy: 1.462 local terms energy: -273.737416 where: bonds (distance) C4'-P energy: -51.391 bonds (distance) P-C4' energy: -55.894 flat angles C4'-P-C4' energy: -56.927 flat angles P-C4'-P energy: -39.447 tors. eta vs tors. theta energy: -70.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -773.534154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.534154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.534154 (E_RNA) where: Base-Base interactions energy: -533.423 where: short stacking energy: -233.349 Base-Backbone interact. energy: -0.799 local terms energy: -239.312223 where: bonds (distance) C4'-P energy: -48.501 bonds (distance) P-C4' energy: -50.575 flat angles C4'-P-C4' energy: -43.283 flat angles P-C4'-P energy: -32.349 tors. eta vs tors. theta energy: -64.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -794.029972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.029972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.029972 (E_RNA) where: Base-Base interactions energy: -533.492 where: short stacking energy: -249.659 Base-Backbone interact. energy: -0.117 local terms energy: -260.421268 where: bonds (distance) C4'-P energy: -48.745 bonds (distance) P-C4' energy: -43.910 flat angles C4'-P-C4' energy: -53.159 flat angles P-C4'-P energy: -37.157 tors. eta vs tors. theta energy: -77.449 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: 5 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -691.170802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.170802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.170802 (E_RNA) where: Base-Base interactions energy: -460.858 where: short stacking energy: -230.117 Base-Backbone interact. energy: -1.162 local terms energy: -229.150447 where: bonds (distance) C4'-P energy: -41.582 bonds (distance) P-C4' energy: -56.526 flat angles C4'-P-C4' energy: -46.777 flat angles P-C4'-P energy: -23.437 tors. eta vs tors. theta energy: -60.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -633.302712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.302712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.302712 (E_RNA) where: Base-Base interactions energy: -421.270 where: short stacking energy: -186.795 Base-Backbone interact. energy: -0.079 local terms energy: -211.954185 where: bonds (distance) C4'-P energy: -49.068 bonds (distance) P-C4' energy: -46.880 flat angles C4'-P-C4' energy: -45.646 flat angles P-C4'-P energy: -24.101 tors. eta vs tors. theta energy: -46.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -608.285925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.285925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.285925 (E_RNA) where: Base-Base interactions energy: -406.989 where: short stacking energy: -187.375 Base-Backbone interact. energy: -0.467 local terms energy: -200.829334 where: bonds (distance) C4'-P energy: -36.911 bonds (distance) P-C4' energy: -36.906 flat angles C4'-P-C4' energy: -44.920 flat angles P-C4'-P energy: -36.285 tors. eta vs tors. theta energy: -45.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -479.848221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.848221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.848221 (E_RNA) where: Base-Base interactions energy: -300.586 where: short stacking energy: -142.401 Base-Backbone interact. energy: -1.649 local terms energy: -177.613070 where: bonds (distance) C4'-P energy: -41.072 bonds (distance) P-C4' energy: -44.789 flat angles C4'-P-C4' energy: -41.753 flat angles P-C4'-P energy: -22.318 tors. eta vs tors. theta energy: -27.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -239.155705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.155705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.155705 (E_RNA) where: Base-Base interactions energy: -87.036 where: short stacking energy: -83.027 Base-Backbone interact. energy: -0.833 local terms energy: -151.287356 where: bonds (distance) C4'-P energy: -43.920 bonds (distance) P-C4' energy: -46.702 flat angles C4'-P-C4' energy: -42.861 flat angles P-C4'-P energy: -22.500 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: 10, replica: 2 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -218.050242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.050242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.050242 (E_RNA) where: Base-Base interactions energy: -73.648 where: short stacking energy: -70.938 Base-Backbone interact. energy: -0.145 local terms energy: -144.257341 where: bonds (distance) C4'-P energy: -33.969 bonds (distance) P-C4' energy: -55.024 flat angles C4'-P-C4' energy: -33.355 flat angles P-C4'-P energy: -20.589 tors. eta vs tors. theta energy: -1.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -919.112150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.112150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.112150 (E_RNA) where: Base-Base interactions energy: -641.875 where: short stacking energy: -264.766 Base-Backbone interact. energy: 0.651 local terms energy: -277.888851 where: bonds (distance) C4'-P energy: -52.295 bonds (distance) P-C4' energy: -54.437 flat angles C4'-P-C4' energy: -60.286 flat angles P-C4'-P energy: -41.890 tors. eta vs tors. theta energy: -68.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -855.852267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.852267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.852267 (E_RNA) where: Base-Base interactions energy: -586.941 where: short stacking energy: -253.248 Base-Backbone interact. energy: 0.366 local terms energy: -269.278023 where: bonds (distance) C4'-P energy: -54.267 bonds (distance) P-C4' energy: -52.665 flat angles C4'-P-C4' energy: -55.336 flat angles P-C4'-P energy: -36.870 tors. eta vs tors. theta energy: -70.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -776.298566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.298566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.298566 (E_RNA) where: Base-Base interactions energy: -533.135 where: short stacking energy: -235.919 Base-Backbone interact. energy: -0.705 local terms energy: -242.458599 where: bonds (distance) C4'-P energy: -46.024 bonds (distance) P-C4' energy: -50.787 flat angles C4'-P-C4' energy: -58.650 flat angles P-C4'-P energy: -22.100 tors. eta vs tors. theta energy: -64.896 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: 4, replica: 9 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -782.370803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.370803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.370803 (E_RNA) where: Base-Base interactions energy: -515.999 where: short stacking energy: -240.744 Base-Backbone interact. energy: 0.691 local terms energy: -267.062944 where: bonds (distance) C4'-P energy: -54.036 bonds (distance) P-C4' energy: -51.998 flat angles C4'-P-C4' energy: -56.906 flat angles P-C4'-P energy: -35.466 tors. eta vs tors. theta energy: -68.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -693.902701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.902701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.902701 (E_RNA) where: Base-Base interactions energy: -449.939 where: short stacking energy: -190.909 Base-Backbone interact. energy: -2.519 local terms energy: -241.443993 where: bonds (distance) C4'-P energy: -58.014 bonds (distance) P-C4' energy: -43.995 flat angles C4'-P-C4' energy: -49.391 flat angles P-C4'-P energy: -36.029 tors. eta vs tors. theta energy: -54.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -587.017567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.017567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.017567 (E_RNA) where: Base-Base interactions energy: -381.534 where: short stacking energy: -165.031 Base-Backbone interact. energy: 0.125 local terms energy: -205.607780 where: bonds (distance) C4'-P energy: -46.416 bonds (distance) P-C4' energy: -42.241 flat angles C4'-P-C4' energy: -35.630 flat angles P-C4'-P energy: -36.123 tors. eta vs tors. theta energy: -45.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -624.652113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.652113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.652113 (E_RNA) where: Base-Base interactions energy: -424.587 where: short stacking energy: -197.182 Base-Backbone interact. energy: -1.691 local terms energy: -198.374495 where: bonds (distance) C4'-P energy: -35.064 bonds (distance) P-C4' energy: -41.740 flat angles C4'-P-C4' energy: -35.436 flat angles P-C4'-P energy: -34.840 tors. eta vs tors. theta energy: -51.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -487.022864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.022864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.022864 (E_RNA) where: Base-Base interactions energy: -300.055 where: short stacking energy: -147.961 Base-Backbone interact. energy: 1.595 local terms energy: -188.563203 where: bonds (distance) C4'-P energy: -40.311 bonds (distance) P-C4' energy: -38.183 flat angles C4'-P-C4' energy: -45.960 flat angles P-C4'-P energy: -31.317 tors. eta vs tors. theta energy: -32.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -241.598688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.598688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.598688 (E_RNA) where: Base-Base interactions energy: -92.799 where: short stacking energy: -77.451 Base-Backbone interact. energy: -0.099 local terms energy: -148.701414 where: bonds (distance) C4'-P energy: -47.026 bonds (distance) P-C4' energy: -43.582 flat angles C4'-P-C4' energy: -38.249 flat angles P-C4'-P energy: -15.521 tors. eta vs tors. theta energy: -4.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -227.586676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.586676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.586676 (E_RNA) where: Base-Base interactions energy: -95.570 where: short stacking energy: -53.098 Base-Backbone interact. energy: -1.254 local terms energy: -130.762991 where: bonds (distance) C4'-P energy: -44.491 bonds (distance) P-C4' energy: -42.500 flat angles C4'-P-C4' energy: -31.755 flat angles P-C4'-P energy: -20.666 tors. eta vs tors. theta energy: 8.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -910.273870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.273870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.273870 (E_RNA) where: Base-Base interactions energy: -638.891 where: short stacking energy: -254.402 Base-Backbone interact. energy: -1.044 local terms energy: -270.339202 where: bonds (distance) C4'-P energy: -51.059 bonds (distance) P-C4' energy: -59.221 flat angles C4'-P-C4' energy: -55.838 flat angles P-C4'-P energy: -35.790 tors. eta vs tors. theta energy: -68.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -877.184006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.184006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.184006 (E_RNA) where: Base-Base interactions energy: -606.952 where: short stacking energy: -258.869 Base-Backbone interact. energy: -0.098 local terms energy: -270.133637 where: bonds (distance) C4'-P energy: -42.016 bonds (distance) P-C4' energy: -54.499 flat angles C4'-P-C4' energy: -58.900 flat angles P-C4'-P energy: -41.569 tors. eta vs tors. theta energy: -73.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -770.319537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.319537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.319537 (E_RNA) where: Base-Base interactions energy: -527.856 where: short stacking energy: -220.482 Base-Backbone interact. energy: 1.454 local terms energy: -243.917445 where: bonds (distance) C4'-P energy: -46.532 bonds (distance) P-C4' energy: -52.634 flat angles C4'-P-C4' energy: -52.785 flat angles P-C4'-P energy: -30.753 tors. eta vs tors. theta energy: -61.214 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: 9 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -773.138503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.138503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.138503 (E_RNA) where: Base-Base interactions energy: -519.050 where: short stacking energy: -229.941 Base-Backbone interact. energy: -2.205 local terms energy: -251.884058 where: bonds (distance) C4'-P energy: -48.451 bonds (distance) P-C4' energy: -52.275 flat angles C4'-P-C4' energy: -52.312 flat angles P-C4'-P energy: -39.002 tors. eta vs tors. theta energy: -59.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -722.653488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.653488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.653488 (E_RNA) where: Base-Base interactions energy: -466.782 where: short stacking energy: -233.903 Base-Backbone interact. energy: -2.019 local terms energy: -253.851862 where: bonds (distance) C4'-P energy: -46.032 bonds (distance) P-C4' energy: -56.251 flat angles C4'-P-C4' energy: -55.718 flat angles P-C4'-P energy: -32.094 tors. eta vs tors. theta energy: -63.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -645.472933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.472933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.472933 (E_RNA) where: Base-Base interactions energy: -432.099 where: short stacking energy: -196.053 Base-Backbone interact. energy: 0.803 local terms energy: -214.176912 where: bonds (distance) C4'-P energy: -41.647 bonds (distance) P-C4' energy: -43.523 flat angles C4'-P-C4' energy: -47.315 flat angles P-C4'-P energy: -31.524 tors. eta vs tors. theta energy: -50.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -569.930136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.930136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.930136 (E_RNA) where: Base-Base interactions energy: -372.591 where: short stacking energy: -178.083 Base-Backbone interact. energy: 0.503 local terms energy: -197.842234 where: bonds (distance) C4'-P energy: -40.194 bonds (distance) P-C4' energy: -35.043 flat angles C4'-P-C4' energy: -45.557 flat angles P-C4'-P energy: -31.549 tors. eta vs tors. theta energy: -45.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -471.354202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.354202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.354202 (E_RNA) where: Base-Base interactions energy: -280.744 where: short stacking energy: -144.980 Base-Backbone interact. energy: -0.917 local terms energy: -189.692933 where: bonds (distance) C4'-P energy: -49.458 bonds (distance) P-C4' energy: -48.062 flat angles C4'-P-C4' energy: -47.766 flat angles P-C4'-P energy: -18.184 tors. eta vs tors. theta energy: -26.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -294.662683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.662683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.662683 (E_RNA) where: Base-Base interactions energy: -150.588 where: short stacking energy: -108.618 Base-Backbone interact. energy: 0.421 local terms energy: -144.496189 where: bonds (distance) C4'-P energy: -37.381 bonds (distance) P-C4' energy: -46.160 flat angles C4'-P-C4' energy: -24.594 flat angles P-C4'-P energy: -27.514 tors. eta vs tors. theta energy: -8.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -212.681412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.681412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.681412 (E_RNA) where: Base-Base interactions energy: -65.843 where: short stacking energy: -63.726 Base-Backbone interact. energy: -0.692 local terms energy: -146.146066 where: bonds (distance) C4'-P energy: -48.835 bonds (distance) P-C4' energy: -35.205 flat angles C4'-P-C4' energy: -36.713 flat angles P-C4'-P energy: -25.364 tors. eta vs tors. theta energy: -0.029 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: 8 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -903.013571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.013571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.013571 (E_RNA) where: Base-Base interactions energy: -621.228 where: short stacking energy: -260.846 Base-Backbone interact. energy: -1.825 local terms energy: -279.960625 where: bonds (distance) C4'-P energy: -58.316 bonds (distance) P-C4' energy: -51.673 flat angles C4'-P-C4' energy: -52.245 flat angles P-C4'-P energy: -45.033 tors. eta vs tors. theta energy: -72.694 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: 2, replica: 3 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -883.003452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.003452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.003452 (E_RNA) where: Base-Base interactions energy: -621.190 where: short stacking energy: -260.608 Base-Backbone interact. energy: -1.221 local terms energy: -260.592419 where: bonds (distance) C4'-P energy: -46.416 bonds (distance) P-C4' energy: -53.095 flat angles C4'-P-C4' energy: -50.777 flat angles P-C4'-P energy: -37.321 tors. eta vs tors. theta energy: -72.983 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: 9 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -818.289248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.289248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.289248 (E_RNA) where: Base-Base interactions energy: -566.552 where: short stacking energy: -264.234 Base-Backbone interact. energy: -0.144 local terms energy: -251.592828 where: bonds (distance) C4'-P energy: -45.092 bonds (distance) P-C4' energy: -47.303 flat angles C4'-P-C4' energy: -56.736 flat angles P-C4'-P energy: -31.523 tors. eta vs tors. theta energy: -70.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -748.130826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.130826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.130826 (E_RNA) where: Base-Base interactions energy: -494.169 where: short stacking energy: -218.510 Base-Backbone interact. energy: -0.355 local terms energy: -253.606743 where: bonds (distance) C4'-P energy: -51.553 bonds (distance) P-C4' energy: -52.617 flat angles C4'-P-C4' energy: -50.426 flat angles P-C4'-P energy: -30.984 tors. eta vs tors. theta energy: -68.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -725.225474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.225474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.225474 (E_RNA) where: Base-Base interactions energy: -474.264 where: short stacking energy: -205.652 Base-Backbone interact. energy: -2.259 local terms energy: -248.702913 where: bonds (distance) C4'-P energy: -49.799 bonds (distance) P-C4' energy: -52.949 flat angles C4'-P-C4' energy: -51.444 flat angles P-C4'-P energy: -32.603 tors. eta vs tors. theta energy: -61.908 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: 1 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -651.551510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.551510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.551510 (E_RNA) where: Base-Base interactions energy: -440.739 where: short stacking energy: -187.586 Base-Backbone interact. energy: 1.689 local terms energy: -212.501831 where: bonds (distance) C4'-P energy: -35.862 bonds (distance) P-C4' energy: -50.719 flat angles C4'-P-C4' energy: -43.975 flat angles P-C4'-P energy: -31.030 tors. eta vs tors. theta energy: -50.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -548.740577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.740577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.740577 (E_RNA) where: Base-Base interactions energy: -343.440 where: short stacking energy: -159.090 Base-Backbone interact. energy: -0.968 local terms energy: -204.332002 where: bonds (distance) C4'-P energy: -48.746 bonds (distance) P-C4' energy: -36.875 flat angles C4'-P-C4' energy: -54.235 flat angles P-C4'-P energy: -35.328 tors. eta vs tors. theta energy: -29.147 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: 8, replica: 10 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -462.144551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.144551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.144551 (E_RNA) where: Base-Base interactions energy: -289.074 where: short stacking energy: -133.658 Base-Backbone interact. energy: -0.766 local terms energy: -172.304471 where: bonds (distance) C4'-P energy: -31.726 bonds (distance) P-C4' energy: -51.887 flat angles C4'-P-C4' energy: -38.987 flat angles P-C4'-P energy: -19.911 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: 9, replica: 2 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -303.905741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.905741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.905741 (E_RNA) where: Base-Base interactions energy: -147.252 where: short stacking energy: -103.645 Base-Backbone interact. energy: 0.237 local terms energy: -156.890127 where: bonds (distance) C4'-P energy: -41.234 bonds (distance) P-C4' energy: -44.854 flat angles C4'-P-C4' energy: -33.499 flat angles P-C4'-P energy: -25.489 tors. eta vs tors. theta energy: -11.815 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: 4 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -235.654536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.654536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.654536 (E_RNA) where: Base-Base interactions energy: -96.996 where: short stacking energy: -76.784 Base-Backbone interact. energy: -1.551 local terms energy: -137.107452 where: bonds (distance) C4'-P energy: -32.572 bonds (distance) P-C4' energy: -49.220 flat angles C4'-P-C4' energy: -27.359 flat angles P-C4'-P energy: -27.906 tors. eta vs tors. theta energy: -0.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -906.301278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.301278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.301278 (E_RNA) where: Base-Base interactions energy: -633.237 where: short stacking energy: -273.887 Base-Backbone interact. energy: -1.432 local terms energy: -271.633116 where: bonds (distance) C4'-P energy: -55.416 bonds (distance) P-C4' energy: -54.630 flat angles C4'-P-C4' energy: -46.996 flat angles P-C4'-P energy: -38.800 tors. eta vs tors. theta energy: -75.791 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: 3 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -890.452681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.452681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.452681 (E_RNA) where: Base-Base interactions energy: -613.479 where: short stacking energy: -244.871 Base-Backbone interact. energy: -0.208 local terms energy: -276.765543 where: bonds (distance) C4'-P energy: -53.574 bonds (distance) P-C4' energy: -50.754 flat angles C4'-P-C4' energy: -55.504 flat angles P-C4'-P energy: -38.022 tors. eta vs tors. theta energy: -78.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -820.434497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.434497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.434497 (E_RNA) where: Base-Base interactions energy: -565.601 where: short stacking energy: -274.178 Base-Backbone interact. energy: -0.315 local terms energy: -254.518211 where: bonds (distance) C4'-P energy: -47.257 bonds (distance) P-C4' energy: -42.755 flat angles C4'-P-C4' energy: -55.346 flat angles P-C4'-P energy: -35.881 tors. eta vs tors. theta energy: -73.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -735.842926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.842926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.842926 (E_RNA) where: Base-Base interactions energy: -495.462 where: short stacking energy: -217.340 Base-Backbone interact. energy: -1.091 local terms energy: -239.289422 where: bonds (distance) C4'-P energy: -39.334 bonds (distance) P-C4' energy: -60.066 flat angles C4'-P-C4' energy: -51.882 flat angles P-C4'-P energy: -37.917 tors. eta vs tors. theta energy: -50.092 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: 5 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -739.247823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.247823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.247823 (E_RNA) where: Base-Base interactions energy: -487.736 where: short stacking energy: -214.645 Base-Backbone interact. energy: -0.198 local terms energy: -251.313526 where: bonds (distance) C4'-P energy: -51.019 bonds (distance) P-C4' energy: -54.754 flat angles C4'-P-C4' energy: -50.988 flat angles P-C4'-P energy: -32.015 tors. eta vs tors. theta energy: -62.537 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: 1 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -651.171928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.171928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.171928 (E_RNA) where: Base-Base interactions energy: -429.331 where: short stacking energy: -199.257 Base-Backbone interact. energy: 0.469 local terms energy: -222.309177 where: bonds (distance) C4'-P energy: -37.370 bonds (distance) P-C4' energy: -41.948 flat angles C4'-P-C4' energy: -49.174 flat angles P-C4'-P energy: -41.254 tors. eta vs tors. theta energy: -52.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -555.857504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.857504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.857504 (E_RNA) where: Base-Base interactions energy: -342.415 where: short stacking energy: -171.607 Base-Backbone interact. energy: -2.227 local terms energy: -211.215116 where: bonds (distance) C4'-P energy: -46.381 bonds (distance) P-C4' energy: -49.796 flat angles C4'-P-C4' energy: -43.516 flat angles P-C4'-P energy: -33.199 tors. eta vs tors. theta energy: -38.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -472.460859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.460859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.460859 (E_RNA) where: Base-Base interactions energy: -296.036 where: short stacking energy: -157.307 Base-Backbone interact. energy: -0.737 local terms energy: -175.687909 where: bonds (distance) C4'-P energy: -30.317 bonds (distance) P-C4' energy: -45.835 flat angles C4'-P-C4' energy: -45.894 flat angles P-C4'-P energy: -26.368 tors. eta vs tors. theta energy: -27.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -289.371161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.371161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.371161 (E_RNA) where: Base-Base interactions energy: -129.290 where: short stacking energy: -84.329 Base-Backbone interact. energy: -0.995 local terms energy: -159.086173 where: bonds (distance) C4'-P energy: -40.916 bonds (distance) P-C4' energy: -50.490 flat angles C4'-P-C4' energy: -38.751 flat angles P-C4'-P energy: -26.966 tors. eta vs tors. theta energy: -1.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -225.746149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.746149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.746149 (E_RNA) where: Base-Base interactions energy: -76.204 where: short stacking energy: -66.430 Base-Backbone interact. energy: -0.891 local terms energy: -148.651191 where: bonds (distance) C4'-P energy: -51.637 bonds (distance) P-C4' energy: -51.906 flat angles C4'-P-C4' energy: -38.839 flat angles P-C4'-P energy: -8.283 tors. eta vs tors. theta energy: 2.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -918.386827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.386827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.386827 (E_RNA) where: Base-Base interactions energy: -636.202 where: short stacking energy: -269.675 Base-Backbone interact. energy: -1.634 local terms energy: -280.550177 where: bonds (distance) C4'-P energy: -47.402 bonds (distance) P-C4' energy: -53.484 flat angles C4'-P-C4' energy: -61.539 flat angles P-C4'-P energy: -39.366 tors. eta vs tors. theta energy: -78.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -865.274442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.274442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.274442 (E_RNA) where: Base-Base interactions energy: -605.902 where: short stacking energy: -253.573 Base-Backbone interact. energy: -2.562 local terms energy: -256.810507 where: bonds (distance) C4'-P energy: -41.216 bonds (distance) P-C4' energy: -52.147 flat angles C4'-P-C4' energy: -55.180 flat angles P-C4'-P energy: -39.383 tors. eta vs tors. theta energy: -68.884 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: 9 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -826.229818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.229818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.229818 (E_RNA) where: Base-Base interactions energy: -554.445 where: short stacking energy: -262.292 Base-Backbone interact. energy: -0.154 local terms energy: -271.630998 where: bonds (distance) C4'-P energy: -48.611 bonds (distance) P-C4' energy: -44.448 flat angles C4'-P-C4' energy: -60.525 flat angles P-C4'-P energy: -43.385 tors. eta vs tors. theta energy: -74.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -761.122798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.122798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.122798 (E_RNA) where: Base-Base interactions energy: -529.994 where: short stacking energy: -225.379 Base-Backbone interact. energy: -1.330 local terms energy: -229.798732 where: bonds (distance) C4'-P energy: -44.226 bonds (distance) P-C4' energy: -44.623 flat angles C4'-P-C4' energy: -54.619 flat angles P-C4'-P energy: -28.002 tors. eta vs tors. theta energy: -58.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -736.760529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.760529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.760529 (E_RNA) where: Base-Base interactions energy: -498.357 where: short stacking energy: -211.688 Base-Backbone interact. energy: -1.359 local terms energy: -237.044293 where: bonds (distance) C4'-P energy: -42.857 bonds (distance) P-C4' energy: -51.984 flat angles C4'-P-C4' energy: -47.483 flat angles P-C4'-P energy: -31.943 tors. eta vs tors. theta energy: -62.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -602.920185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.920185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.920185 (E_RNA) where: Base-Base interactions energy: -392.461 where: short stacking energy: -172.891 Base-Backbone interact. energy: 1.498 local terms energy: -211.957056 where: bonds (distance) C4'-P energy: -46.948 bonds (distance) P-C4' energy: -52.211 flat angles C4'-P-C4' energy: -43.345 flat angles P-C4'-P energy: -27.794 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: 7, replica: 7 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -527.090634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.090634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.090634 (E_RNA) where: Base-Base interactions energy: -310.767 where: short stacking energy: -145.232 Base-Backbone interact. energy: 0.961 local terms energy: -217.284056 where: bonds (distance) C4'-P energy: -38.152 bonds (distance) P-C4' energy: -50.792 flat angles C4'-P-C4' energy: -53.809 flat angles P-C4'-P energy: -37.720 tors. eta vs tors. theta energy: -36.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -490.633562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.633562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.633562 (E_RNA) where: Base-Base interactions energy: -312.324 where: short stacking energy: -137.833 Base-Backbone interact. energy: -1.418 local terms energy: -176.890815 where: bonds (distance) C4'-P energy: -41.577 bonds (distance) P-C4' energy: -46.047 flat angles C4'-P-C4' energy: -38.800 flat angles P-C4'-P energy: -27.378 tors. eta vs tors. theta energy: -23.090 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: 2 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -323.025351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.025351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.025351 (E_RNA) where: Base-Base interactions energy: -161.996 where: short stacking energy: -96.951 Base-Backbone interact. energy: 0.848 local terms energy: -161.876614 where: bonds (distance) C4'-P energy: -45.442 bonds (distance) P-C4' energy: -44.041 flat angles C4'-P-C4' energy: -39.350 flat angles P-C4'-P energy: -26.462 tors. eta vs tors. theta energy: -6.581 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: 4 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -209.238785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.238785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.238785 (E_RNA) where: Base-Base interactions energy: -78.696 where: short stacking energy: -65.004 Base-Backbone interact. energy: 0.854 local terms energy: -131.396591 where: bonds (distance) C4'-P energy: -47.260 bonds (distance) P-C4' energy: -47.553 flat angles C4'-P-C4' energy: -30.660 flat angles P-C4'-P energy: -10.852 tors. eta vs tors. theta energy: 4.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -903.828782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.828782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.828782 (E_RNA) where: Base-Base interactions energy: -621.401 where: short stacking energy: -253.993 Base-Backbone interact. energy: -0.886 local terms energy: -281.541206 where: bonds (distance) C4'-P energy: -57.727 bonds (distance) P-C4' energy: -56.782 flat angles C4'-P-C4' energy: -60.186 flat angles P-C4'-P energy: -31.514 tors. eta vs tors. theta energy: -75.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -819.990801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.990801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.990801 (E_RNA) where: Base-Base interactions energy: -527.661 where: short stacking energy: -250.010 Base-Backbone interact. energy: -0.446 local terms energy: -291.884411 where: bonds (distance) C4'-P energy: -61.685 bonds (distance) P-C4' energy: -57.144 flat angles C4'-P-C4' energy: -62.906 flat angles P-C4'-P energy: -35.459 tors. eta vs tors. theta energy: -74.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -848.746888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.746888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.746888 (E_RNA) where: Base-Base interactions energy: -587.297 where: short stacking energy: -225.501 Base-Backbone interact. energy: -0.837 local terms energy: -260.613278 where: bonds (distance) C4'-P energy: -50.898 bonds (distance) P-C4' energy: -48.623 flat angles C4'-P-C4' energy: -54.715 flat angles P-C4'-P energy: -37.926 tors. eta vs tors. theta energy: -68.450 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: 6 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -718.537506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.537506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.537506 (E_RNA) where: Base-Base interactions energy: -463.758 where: short stacking energy: -206.670 Base-Backbone interact. energy: -0.312 local terms energy: -254.466847 where: bonds (distance) C4'-P energy: -51.279 bonds (distance) P-C4' energy: -50.427 flat angles C4'-P-C4' energy: -53.666 flat angles P-C4'-P energy: -29.221 tors. eta vs tors. theta energy: -69.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -728.134738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.134738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.134738 (E_RNA) where: Base-Base interactions energy: -476.564 where: short stacking energy: -219.226 Base-Backbone interact. energy: -1.061 local terms energy: -250.509195 where: bonds (distance) C4'-P energy: -47.368 bonds (distance) P-C4' energy: -49.229 flat angles C4'-P-C4' energy: -54.573 flat angles P-C4'-P energy: -33.217 tors. eta vs tors. theta energy: -66.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -633.276952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.276952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.276952 (E_RNA) where: Base-Base interactions energy: -421.416 where: short stacking energy: -180.973 Base-Backbone interact. energy: -2.496 local terms energy: -209.365452 where: bonds (distance) C4'-P energy: -34.242 bonds (distance) P-C4' energy: -45.230 flat angles C4'-P-C4' energy: -52.616 flat angles P-C4'-P energy: -30.871 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: 7, replica: 7 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -536.530802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.530802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.530802 (E_RNA) where: Base-Base interactions energy: -342.819 where: short stacking energy: -162.138 Base-Backbone interact. energy: 2.080 local terms energy: -195.792114 where: bonds (distance) C4'-P energy: -57.787 bonds (distance) P-C4' energy: -45.653 flat angles C4'-P-C4' energy: -37.161 flat angles P-C4'-P energy: -29.174 tors. eta vs tors. theta energy: -26.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -433.410708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.410708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.410708 (E_RNA) where: Base-Base interactions energy: -267.015 where: short stacking energy: -139.897 Base-Backbone interact. energy: 3.644 local terms energy: -170.039358 where: bonds (distance) C4'-P energy: -47.255 bonds (distance) P-C4' energy: -32.693 flat angles C4'-P-C4' energy: -39.738 flat angles P-C4'-P energy: -23.967 tors. eta vs tors. theta energy: -26.386 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: 9, replica: 2 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -312.148768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.148768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.148768 (E_RNA) where: Base-Base interactions energy: -165.196 where: short stacking energy: -110.281 Base-Backbone interact. energy: 0.679 local terms energy: -147.631851 where: bonds (distance) C4'-P energy: -43.984 bonds (distance) P-C4' energy: -36.625 flat angles C4'-P-C4' energy: -39.229 flat angles P-C4'-P energy: -14.983 tors. eta vs tors. theta energy: -12.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -236.257198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.257198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.257198 (E_RNA) where: Base-Base interactions energy: -82.652 where: short stacking energy: -77.696 Base-Backbone interact. energy: -0.520 local terms energy: -153.085504 where: bonds (distance) C4'-P energy: -38.907 bonds (distance) P-C4' energy: -40.492 flat angles C4'-P-C4' energy: -39.291 flat angles P-C4'-P energy: -20.680 tors. eta vs tors. theta energy: -13.715 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: 1, replica: 3 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -912.539855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.539855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.539855 (E_RNA) where: Base-Base interactions energy: -643.291 where: short stacking energy: -265.793 Base-Backbone interact. energy: -0.705 local terms energy: -268.543798 where: bonds (distance) C4'-P energy: -45.422 bonds (distance) P-C4' energy: -50.803 flat angles C4'-P-C4' energy: -58.882 flat angles P-C4'-P energy: -37.775 tors. eta vs tors. theta energy: -75.663 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: 9 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -851.488958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.488958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.488958 (E_RNA) where: Base-Base interactions energy: -571.087 where: short stacking energy: -270.470 Base-Backbone interact. energy: -0.532 local terms energy: -279.869597 where: bonds (distance) C4'-P energy: -46.228 bonds (distance) P-C4' energy: -59.039 flat angles C4'-P-C4' energy: -56.891 flat angles P-C4'-P energy: -40.251 tors. eta vs tors. theta energy: -77.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -856.115262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.115262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.115262 (E_RNA) where: Base-Base interactions energy: -581.488 where: short stacking energy: -240.472 Base-Backbone interact. energy: -1.032 local terms energy: -273.594644 where: bonds (distance) C4'-P energy: -56.102 bonds (distance) P-C4' energy: -59.080 flat angles C4'-P-C4' energy: -49.031 flat angles P-C4'-P energy: -37.532 tors. eta vs tors. theta energy: -71.849 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: 6 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -733.693264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.693264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.693264 (E_RNA) where: Base-Base interactions energy: -499.572 where: short stacking energy: -224.605 Base-Backbone interact. energy: -1.524 local terms energy: -232.596904 where: bonds (distance) C4'-P energy: -35.955 bonds (distance) P-C4' energy: -46.085 flat angles C4'-P-C4' energy: -56.034 flat angles P-C4'-P energy: -37.891 tors. eta vs tors. theta energy: -56.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -737.352894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.352894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.352894 (E_RNA) where: Base-Base interactions energy: -493.823 where: short stacking energy: -218.284 Base-Backbone interact. energy: -0.858 local terms energy: -242.671744 where: bonds (distance) C4'-P energy: -52.513 bonds (distance) P-C4' energy: -42.334 flat angles C4'-P-C4' energy: -48.394 flat angles P-C4'-P energy: -38.314 tors. eta vs tors. theta energy: -61.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -675.594095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.594095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.594095 (E_RNA) where: Base-Base interactions energy: -441.224 where: short stacking energy: -223.113 Base-Backbone interact. energy: 1.095 local terms energy: -235.464519 where: bonds (distance) C4'-P energy: -41.420 bonds (distance) P-C4' energy: -45.503 flat angles C4'-P-C4' energy: -53.523 flat angles P-C4'-P energy: -33.221 tors. eta vs tors. theta energy: -61.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -522.649945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.649945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.649945 (E_RNA) where: Base-Base interactions energy: -338.654 where: short stacking energy: -151.033 Base-Backbone interact. energy: -1.671 local terms energy: -182.325022 where: bonds (distance) C4'-P energy: -47.302 bonds (distance) P-C4' energy: -42.546 flat angles C4'-P-C4' energy: -38.386 flat angles P-C4'-P energy: -31.767 tors. eta vs tors. theta energy: -22.323 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: 246 Temperature: 1.250000 Total energy: -500.840724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.840724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.840724 (E_RNA) where: Base-Base interactions energy: -301.544 where: short stacking energy: -149.557 Base-Backbone interact. energy: -1.665 local terms energy: -197.631975 where: bonds (distance) C4'-P energy: -36.021 bonds (distance) P-C4' energy: -40.361 flat angles C4'-P-C4' energy: -52.960 flat angles P-C4'-P energy: -39.153 tors. eta vs tors. theta energy: -29.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -312.497808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.497808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.497808 (E_RNA) where: Base-Base interactions energy: -139.713 where: short stacking energy: -85.390 Base-Backbone interact. energy: 3.668 local terms energy: -176.453113 where: bonds (distance) C4'-P energy: -40.236 bonds (distance) P-C4' energy: -47.538 flat angles C4'-P-C4' energy: -51.659 flat angles P-C4'-P energy: -24.056 tors. eta vs tors. theta energy: -12.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -226.928975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.928975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.928975 (E_RNA) where: Base-Base interactions energy: -83.690 where: short stacking energy: -81.754 Base-Backbone interact. energy: -0.480 local terms energy: -142.758842 where: bonds (distance) C4'-P energy: -47.654 bonds (distance) P-C4' energy: -44.927 flat angles C4'-P-C4' energy: -32.537 flat angles P-C4'-P energy: -13.853 tors. eta vs tors. theta energy: -3.787 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: 1, replica: 3 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -909.885989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.885989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.885989 (E_RNA) where: Base-Base interactions energy: -633.981 where: short stacking energy: -265.397 Base-Backbone interact. energy: -0.879 local terms energy: -275.026053 where: bonds (distance) C4'-P energy: -51.309 bonds (distance) P-C4' energy: -47.940 flat angles C4'-P-C4' energy: -55.881 flat angles P-C4'-P energy: -38.918 tors. eta vs tors. theta energy: -80.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -878.931163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.931163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.931163 (E_RNA) where: Base-Base interactions energy: -598.489 where: short stacking energy: -247.574 Base-Backbone interact. energy: -0.986 local terms energy: -279.456316 where: bonds (distance) C4'-P energy: -50.853 bonds (distance) P-C4' energy: -53.863 flat angles C4'-P-C4' energy: -59.564 flat angles P-C4'-P energy: -42.185 tors. eta vs tors. theta energy: -72.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -837.755072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.755072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.755072 (E_RNA) where: Base-Base interactions energy: -548.139 where: short stacking energy: -261.001 Base-Backbone interact. energy: -0.996 local terms energy: -288.620151 where: bonds (distance) C4'-P energy: -55.446 bonds (distance) P-C4' energy: -52.546 flat angles C4'-P-C4' energy: -59.471 flat angles P-C4'-P energy: -39.366 tors. eta vs tors. theta energy: -81.791 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: 4, replica: 5 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -779.396135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.396135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.396135 (E_RNA) where: Base-Base interactions energy: -528.917 where: short stacking energy: -256.687 Base-Backbone interact. energy: -0.326 local terms energy: -250.153253 where: bonds (distance) C4'-P energy: -48.308 bonds (distance) P-C4' energy: -39.499 flat angles C4'-P-C4' energy: -59.220 flat angles P-C4'-P energy: -37.203 tors. eta vs tors. theta energy: -65.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -719.951192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.951192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.951192 (E_RNA) where: Base-Base interactions energy: -486.972 where: short stacking energy: -213.961 Base-Backbone interact. energy: -0.712 local terms energy: -232.267156 where: bonds (distance) C4'-P energy: -40.033 bonds (distance) P-C4' energy: -49.486 flat angles C4'-P-C4' energy: -50.817 flat angles P-C4'-P energy: -27.720 tors. eta vs tors. theta energy: -64.211 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: 1 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -673.407804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.407804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.407804 (E_RNA) where: Base-Base interactions energy: -452.258 where: short stacking energy: -223.898 Base-Backbone interact. energy: -0.683 local terms energy: -220.466919 where: bonds (distance) C4'-P energy: -45.376 bonds (distance) P-C4' energy: -45.726 flat angles C4'-P-C4' energy: -41.639 flat angles P-C4'-P energy: -29.973 tors. eta vs tors. theta energy: -57.753 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: 7 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -542.512253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.512253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.512253 (E_RNA) where: Base-Base interactions energy: -345.347 where: short stacking energy: -150.009 Base-Backbone interact. energy: 2.674 local terms energy: -199.839059 where: bonds (distance) C4'-P energy: -45.773 bonds (distance) P-C4' energy: -35.496 flat angles C4'-P-C4' energy: -48.083 flat angles P-C4'-P energy: -30.032 tors. eta vs tors. theta energy: -40.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -424.357422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.357422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.357422 (E_RNA) where: Base-Base interactions energy: -238.209 where: short stacking energy: -119.420 Base-Backbone interact. energy: 0.142 local terms energy: -186.290641 where: bonds (distance) C4'-P energy: -53.302 bonds (distance) P-C4' energy: -43.736 flat angles C4'-P-C4' energy: -42.434 flat angles P-C4'-P energy: -27.271 tors. eta vs tors. theta energy: -19.548 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: 9, replica: 2 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -298.930773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.930773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.930773 (E_RNA) where: Base-Base interactions energy: -147.320 where: short stacking energy: -92.974 Base-Backbone interact. energy: 0.736 local terms energy: -152.346631 where: bonds (distance) C4'-P energy: -44.296 bonds (distance) P-C4' energy: -54.771 flat angles C4'-P-C4' energy: -34.501 flat angles P-C4'-P energy: -14.626 tors. eta vs tors. theta energy: -4.155 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: 4 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -234.029866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.029866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.029866 (E_RNA) where: Base-Base interactions energy: -96.247 where: short stacking energy: -93.362 Base-Backbone interact. energy: -0.900 local terms energy: -136.882877 where: bonds (distance) C4'-P energy: -47.198 bonds (distance) P-C4' energy: -42.885 flat angles C4'-P-C4' energy: -30.406 flat angles P-C4'-P energy: -19.237 tors. eta vs tors. theta energy: 2.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -917.264902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.264902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.264902 (E_RNA) where: Base-Base interactions energy: -648.786 where: short stacking energy: -251.895 Base-Backbone interact. energy: -2.085 local terms energy: -266.394802 where: bonds (distance) C4'-P energy: -45.118 bonds (distance) P-C4' energy: -47.734 flat angles C4'-P-C4' energy: -59.471 flat angles P-C4'-P energy: -40.859 tors. eta vs tors. theta energy: -73.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -895.697149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.697149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.697149 (E_RNA) where: Base-Base interactions energy: -624.993 where: short stacking energy: -257.078 Base-Backbone interact. energy: -2.148 local terms energy: -268.555893 where: bonds (distance) C4'-P energy: -54.980 bonds (distance) P-C4' energy: -47.714 flat angles C4'-P-C4' energy: -55.355 flat angles P-C4'-P energy: -43.595 tors. eta vs tors. theta energy: -66.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -807.581782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.581782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.581782 (E_RNA) where: Base-Base interactions energy: -545.932 where: short stacking energy: -259.511 Base-Backbone interact. energy: -0.305 local terms energy: -261.345054 where: bonds (distance) C4'-P energy: -40.778 bonds (distance) P-C4' energy: -49.398 flat angles C4'-P-C4' energy: -52.960 flat angles P-C4'-P energy: -40.599 tors. eta vs tors. theta energy: -77.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -754.903995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.903995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.903995 (E_RNA) where: Base-Base interactions energy: -512.384 where: short stacking energy: -211.741 Base-Backbone interact. energy: -2.277 local terms energy: -240.242929 where: bonds (distance) C4'-P energy: -53.888 bonds (distance) P-C4' energy: -44.156 flat angles C4'-P-C4' energy: -52.051 flat angles P-C4'-P energy: -29.392 tors. eta vs tors. theta energy: -60.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -728.672564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.672564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.672564 (E_RNA) where: Base-Base interactions energy: -494.734 where: short stacking energy: -202.176 Base-Backbone interact. energy: -0.846 local terms energy: -233.092161 where: bonds (distance) C4'-P energy: -48.193 bonds (distance) P-C4' energy: -42.866 flat angles C4'-P-C4' energy: -40.175 flat angles P-C4'-P energy: -36.325 tors. eta vs tors. theta energy: -65.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -667.241003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.241003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.241003 (E_RNA) where: Base-Base interactions energy: -435.104 where: short stacking energy: -216.268 Base-Backbone interact. energy: 7.468 local terms energy: -239.604873 where: bonds (distance) C4'-P energy: -49.904 bonds (distance) P-C4' energy: -53.724 flat angles C4'-P-C4' energy: -47.488 flat angles P-C4'-P energy: -29.273 tors. eta vs tors. theta energy: -59.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -556.150561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.150561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.150561 (E_RNA) where: Base-Base interactions energy: -371.863 where: short stacking energy: -176.972 Base-Backbone interact. energy: -1.106 local terms energy: -183.181848 where: bonds (distance) C4'-P energy: -32.845 bonds (distance) P-C4' energy: -43.830 flat angles C4'-P-C4' energy: -41.126 flat angles P-C4'-P energy: -26.120 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: 8, replica: 10 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -430.215916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.215916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.215916 (E_RNA) where: Base-Base interactions energy: -245.886 where: short stacking energy: -118.861 Base-Backbone interact. energy: 0.159 local terms energy: -184.488953 where: bonds (distance) C4'-P energy: -39.788 bonds (distance) P-C4' energy: -50.976 flat angles C4'-P-C4' energy: -45.592 flat angles P-C4'-P energy: -29.978 tors. eta vs tors. theta energy: -18.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -306.153335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.153335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.153335 (E_RNA) where: Base-Base interactions energy: -146.874 where: short stacking energy: -90.348 Base-Backbone interact. energy: -1.120 local terms energy: -158.159061 where: bonds (distance) C4'-P energy: -41.967 bonds (distance) P-C4' energy: -50.391 flat angles C4'-P-C4' energy: -34.716 flat angles P-C4'-P energy: -20.541 tors. eta vs tors. theta energy: -10.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -229.998287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.998287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.998287 (E_RNA) where: Base-Base interactions energy: -79.325 where: short stacking energy: -73.909 Base-Backbone interact. energy: -0.557 local terms energy: -150.115575 where: bonds (distance) C4'-P energy: -44.920 bonds (distance) P-C4' energy: -38.763 flat angles C4'-P-C4' energy: -33.952 flat angles P-C4'-P energy: -29.009 tors. eta vs tors. theta energy: -3.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -913.060400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.060400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.060400 (E_RNA) where: Base-Base interactions energy: -642.498 where: short stacking energy: -260.164 Base-Backbone interact. energy: -2.317 local terms energy: -268.245735 where: bonds (distance) C4'-P energy: -49.322 bonds (distance) P-C4' energy: -51.559 flat angles C4'-P-C4' energy: -57.481 flat angles P-C4'-P energy: -39.003 tors. eta vs tors. theta energy: -70.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -864.865077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.865077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.865077 (E_RNA) where: Base-Base interactions energy: -603.449 where: short stacking energy: -260.970 Base-Backbone interact. energy: 0.062 local terms energy: -261.477760 where: bonds (distance) C4'-P energy: -41.712 bonds (distance) P-C4' energy: -49.522 flat angles C4'-P-C4' energy: -58.958 flat angles P-C4'-P energy: -36.149 tors. eta vs tors. theta energy: -75.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -790.158766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.158766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.158766 (E_RNA) where: Base-Base interactions energy: -527.730 where: short stacking energy: -231.443 Base-Backbone interact. energy: 0.524 local terms energy: -262.953526 where: bonds (distance) C4'-P energy: -44.425 bonds (distance) P-C4' energy: -51.893 flat angles C4'-P-C4' energy: -58.461 flat angles P-C4'-P energy: -38.304 tors. eta vs tors. theta energy: -69.870 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: 4, replica: 5 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -770.357044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.357044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.357044 (E_RNA) where: Base-Base interactions energy: -513.098 where: short stacking energy: -222.755 Base-Backbone interact. energy: 0.015 local terms energy: -257.274342 where: bonds (distance) C4'-P energy: -52.619 bonds (distance) P-C4' energy: -59.609 flat angles C4'-P-C4' energy: -55.246 flat angles P-C4'-P energy: -32.867 tors. eta vs tors. theta energy: -56.934 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: 249 Temperature: 1.100000 Total energy: -725.933353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.933353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.933353 (E_RNA) where: Base-Base interactions energy: -468.402 where: short stacking energy: -210.979 Base-Backbone interact. energy: -0.370 local terms energy: -257.161379 where: bonds (distance) C4'-P energy: -56.579 bonds (distance) P-C4' energy: -53.919 flat angles C4'-P-C4' energy: -47.779 flat angles P-C4'-P energy: -31.788 tors. eta vs tors. theta energy: -67.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -686.763853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.763853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.763853 (E_RNA) where: Base-Base interactions energy: -453.259 where: short stacking energy: -206.638 Base-Backbone interact. energy: -0.711 local terms energy: -232.793619 where: bonds (distance) C4'-P energy: -33.217 bonds (distance) P-C4' energy: -45.894 flat angles C4'-P-C4' energy: -48.830 flat angles P-C4'-P energy: -36.370 tors. eta vs tors. theta energy: -68.482 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: 7 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -586.426391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.426391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.426391 (E_RNA) where: Base-Base interactions energy: -390.227 where: short stacking energy: -151.896 Base-Backbone interact. energy: -1.026 local terms energy: -195.173701 where: bonds (distance) C4'-P energy: -46.209 bonds (distance) P-C4' energy: -35.422 flat angles C4'-P-C4' energy: -44.475 flat angles P-C4'-P energy: -33.725 tors. eta vs tors. theta energy: -35.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -436.705157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.705157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.705157 (E_RNA) where: Base-Base interactions energy: -258.778 where: short stacking energy: -135.838 Base-Backbone interact. energy: -0.906 local terms energy: -177.021212 where: bonds (distance) C4'-P energy: -40.909 bonds (distance) P-C4' energy: -41.789 flat angles C4'-P-C4' energy: -47.881 flat angles P-C4'-P energy: -25.546 tors. eta vs tors. theta energy: -20.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -335.642579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.642579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.642579 (E_RNA) where: Base-Base interactions energy: -166.339 where: short stacking energy: -115.161 Base-Backbone interact. energy: -0.414 local terms energy: -168.889729 where: bonds (distance) C4'-P energy: -44.439 bonds (distance) P-C4' energy: -38.201 flat angles C4'-P-C4' energy: -46.390 flat angles P-C4'-P energy: -33.684 tors. eta vs tors. theta energy: -6.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -234.985796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.985796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.985796 (E_RNA) where: Base-Base interactions energy: -101.709 where: short stacking energy: -63.126 Base-Backbone interact. energy: -3.044 local terms energy: -130.232924 where: bonds (distance) C4'-P energy: -46.766 bonds (distance) P-C4' energy: -28.530 flat angles C4'-P-C4' energy: -32.554 flat angles P-C4'-P energy: -23.835 tors. eta vs tors. theta energy: 1.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -913.001988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.001988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.001988 (E_RNA) where: Base-Base interactions energy: -634.242 where: short stacking energy: -261.671 Base-Backbone interact. energy: -0.808 local terms energy: -277.952075 where: bonds (distance) C4'-P energy: -52.619 bonds (distance) P-C4' energy: -57.680 flat angles C4'-P-C4' energy: -57.185 flat angles P-C4'-P energy: -37.001 tors. eta vs tors. theta energy: -73.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -876.567233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.567233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.567233 (E_RNA) where: Base-Base interactions energy: -603.513 where: short stacking energy: -256.606 Base-Backbone interact. energy: 1.388 local terms energy: -274.442726 where: bonds (distance) C4'-P energy: -48.786 bonds (distance) P-C4' energy: -53.683 flat angles C4'-P-C4' energy: -55.938 flat angles P-C4'-P energy: -38.520 tors. eta vs tors. theta energy: -77.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -783.208751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.208751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.208751 (E_RNA) where: Base-Base interactions energy: -520.319 where: short stacking energy: -235.640 Base-Backbone interact. energy: -1.475 local terms energy: -261.414756 where: bonds (distance) C4'-P energy: -52.502 bonds (distance) P-C4' energy: -55.394 flat angles C4'-P-C4' energy: -57.523 flat angles P-C4'-P energy: -27.839 tors. eta vs tors. theta energy: -68.156 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: 9 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -769.148014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.148014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.148014 (E_RNA) where: Base-Base interactions energy: -504.993 where: short stacking energy: -238.342 Base-Backbone interact. energy: 0.267 local terms energy: -264.421456 where: bonds (distance) C4'-P energy: -45.484 bonds (distance) P-C4' energy: -57.674 flat angles C4'-P-C4' energy: -51.802 flat angles P-C4'-P energy: -33.929 tors. eta vs tors. theta energy: -75.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -730.728571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.728571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.728571 (E_RNA) where: Base-Base interactions energy: -482.798 where: short stacking energy: -215.979 Base-Backbone interact. energy: -0.792 local terms energy: -247.138886 where: bonds (distance) C4'-P energy: -39.080 bonds (distance) P-C4' energy: -50.067 flat angles C4'-P-C4' energy: -53.486 flat angles P-C4'-P energy: -41.100 tors. eta vs tors. theta energy: -63.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -669.860467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.860467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.860467 (E_RNA) where: Base-Base interactions energy: -428.724 where: short stacking energy: -200.868 Base-Backbone interact. energy: -0.352 local terms energy: -240.784700 where: bonds (distance) C4'-P energy: -51.794 bonds (distance) P-C4' energy: -50.268 flat angles C4'-P-C4' energy: -46.547 flat angles P-C4'-P energy: -32.765 tors. eta vs tors. theta energy: -59.410 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: 7 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -609.546746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.546746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.546746 (E_RNA) where: Base-Base interactions energy: -394.615 where: short stacking energy: -176.420 Base-Backbone interact. energy: -2.070 local terms energy: -212.862157 where: bonds (distance) C4'-P energy: -43.034 bonds (distance) P-C4' energy: -47.725 flat angles C4'-P-C4' energy: -46.027 flat angles P-C4'-P energy: -32.654 tors. eta vs tors. theta energy: -43.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -460.834971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.834971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.834971 (E_RNA) where: Base-Base interactions energy: -287.710 where: short stacking energy: -133.281 Base-Backbone interact. energy: -1.529 local terms energy: -171.596217 where: bonds (distance) C4'-P energy: -29.837 bonds (distance) P-C4' energy: -44.533 flat angles C4'-P-C4' energy: -53.822 flat angles P-C4'-P energy: -24.921 tors. eta vs tors. theta energy: -18.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -269.599451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.599451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.599451 (E_RNA) where: Base-Base interactions energy: -116.182 where: short stacking energy: -74.037 Base-Backbone interact. energy: -0.753 local terms energy: -152.664085 where: bonds (distance) C4'-P energy: -47.029 bonds (distance) P-C4' energy: -41.285 flat angles C4'-P-C4' energy: -45.712 flat angles P-C4'-P energy: -26.706 tors. eta vs tors. theta energy: 8.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -274.769548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.769548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.769548 (E_RNA) where: Base-Base interactions energy: -123.446 where: short stacking energy: -88.092 Base-Backbone interact. energy: 2.579 local terms energy: -153.902225 where: bonds (distance) C4'-P energy: -37.259 bonds (distance) P-C4' energy: -49.932 flat angles C4'-P-C4' energy: -36.432 flat angles P-C4'-P energy: -24.273 tors. eta vs tors. theta energy: -6.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -899.370627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.370627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.370627 (E_RNA) where: Base-Base interactions energy: -628.262 where: short stacking energy: -253.973 Base-Backbone interact. energy: -1.580 local terms energy: -269.528740 where: bonds (distance) C4'-P energy: -57.213 bonds (distance) P-C4' energy: -51.431 flat angles C4'-P-C4' energy: -58.770 flat angles P-C4'-P energy: -29.317 tors. eta vs tors. theta energy: -72.799 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: 8 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -864.492010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.492010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.492010 (E_RNA) where: Base-Base interactions energy: -589.743 where: short stacking energy: -245.717 Base-Backbone interact. energy: 0.245 local terms energy: -274.994796 where: bonds (distance) C4'-P energy: -45.415 bonds (distance) P-C4' energy: -56.824 flat angles C4'-P-C4' energy: -55.302 flat angles P-C4'-P energy: -41.093 tors. eta vs tors. theta energy: -76.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -799.434221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.434221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.434221 (E_RNA) where: Base-Base interactions energy: -540.657 where: short stacking energy: -236.449 Base-Backbone interact. energy: -2.150 local terms energy: -256.626769 where: bonds (distance) C4'-P energy: -56.550 bonds (distance) P-C4' energy: -42.370 flat angles C4'-P-C4' energy: -56.502 flat angles P-C4'-P energy: -35.036 tors. eta vs tors. theta energy: -66.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -752.712231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.712231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.712231 (E_RNA) where: Base-Base interactions energy: -511.258 where: short stacking energy: -227.331 Base-Backbone interact. energy: 0.758 local terms energy: -242.211570 where: bonds (distance) C4'-P energy: -42.046 bonds (distance) P-C4' energy: -41.334 flat angles C4'-P-C4' energy: -50.344 flat angles P-C4'-P energy: -37.287 tors. eta vs tors. theta energy: -71.201 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: 251 Temperature: 1.100000 Total energy: -742.137904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.137904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.137904 (E_RNA) where: Base-Base interactions energy: -485.930 where: short stacking energy: -207.285 Base-Backbone interact. energy: -0.707 local terms energy: -255.500489 where: bonds (distance) C4'-P energy: -41.118 bonds (distance) P-C4' energy: -57.719 flat angles C4'-P-C4' energy: -50.206 flat angles P-C4'-P energy: -37.348 tors. eta vs tors. theta energy: -69.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -591.362004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.362004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.362004 (E_RNA) where: Base-Base interactions energy: -380.726 where: short stacking energy: -159.226 Base-Backbone interact. energy: -1.668 local terms energy: -208.968136 where: bonds (distance) C4'-P energy: -42.885 bonds (distance) P-C4' energy: -44.913 flat angles C4'-P-C4' energy: -47.186 flat angles P-C4'-P energy: -40.337 tors. eta vs tors. theta energy: -33.647 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: 1 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -645.133325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.133325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.133325 (E_RNA) where: Base-Base interactions energy: -430.182 where: short stacking energy: -180.697 Base-Backbone interact. energy: -0.536 local terms energy: -214.415788 where: bonds (distance) C4'-P energy: -46.747 bonds (distance) P-C4' energy: -41.807 flat angles C4'-P-C4' energy: -48.348 flat angles P-C4'-P energy: -26.684 tors. eta vs tors. theta energy: -50.830 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: 8, replica: 10 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -416.339234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.339234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.339234 (E_RNA) where: Base-Base interactions energy: -235.947 where: short stacking energy: -120.848 Base-Backbone interact. energy: -1.817 local terms energy: -178.575396 where: bonds (distance) C4'-P energy: -41.381 bonds (distance) P-C4' energy: -42.771 flat angles C4'-P-C4' energy: -45.859 flat angles P-C4'-P energy: -33.074 tors. eta vs tors. theta energy: -15.491 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: 4 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -225.889227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.889227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.889227 (E_RNA) where: Base-Base interactions energy: -83.205 where: short stacking energy: -71.757 Base-Backbone interact. energy: -0.802 local terms energy: -141.881989 where: bonds (distance) C4'-P energy: -41.933 bonds (distance) P-C4' energy: -44.143 flat angles C4'-P-C4' energy: -43.381 flat angles P-C4'-P energy: -19.176 tors. eta vs tors. theta energy: 6.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -225.563274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.563274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.563274 (E_RNA) where: Base-Base interactions energy: -71.341 where: short stacking energy: -55.002 Base-Backbone interact. energy: 1.692 local terms energy: -155.913982 where: bonds (distance) C4'-P energy: -45.426 bonds (distance) P-C4' energy: -45.034 flat angles C4'-P-C4' energy: -41.650 flat angles P-C4'-P energy: -30.028 tors. eta vs tors. theta energy: 6.224 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: 3 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -899.573310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.573310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.573310 (E_RNA) where: Base-Base interactions energy: -645.107 where: short stacking energy: -256.786 Base-Backbone interact. energy: -0.053 local terms energy: -254.413023 where: bonds (distance) C4'-P energy: -43.351 bonds (distance) P-C4' energy: -47.755 flat angles C4'-P-C4' energy: -53.536 flat angles P-C4'-P energy: -37.556 tors. eta vs tors. theta energy: -72.215 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: 8 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -863.274229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.274229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.274229 (E_RNA) where: Base-Base interactions energy: -597.148 where: short stacking energy: -247.615 Base-Backbone interact. energy: -0.961 local terms energy: -265.164398 where: bonds (distance) C4'-P energy: -50.536 bonds (distance) P-C4' energy: -52.810 flat angles C4'-P-C4' energy: -54.023 flat angles P-C4'-P energy: -33.523 tors. eta vs tors. theta energy: -74.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -794.215198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.215198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.215198 (E_RNA) where: Base-Base interactions energy: -540.645 where: short stacking energy: -235.676 Base-Backbone interact. energy: 0.103 local terms energy: -253.673592 where: bonds (distance) C4'-P energy: -45.335 bonds (distance) P-C4' energy: -61.077 flat angles C4'-P-C4' energy: -55.769 flat angles P-C4'-P energy: -32.562 tors. eta vs tors. theta energy: -58.930 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: 4, replica: 9 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -783.241783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.241783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.241783 (E_RNA) where: Base-Base interactions energy: -527.791 where: short stacking energy: -239.536 Base-Backbone interact. energy: -0.098 local terms energy: -255.353066 where: bonds (distance) C4'-P energy: -54.828 bonds (distance) P-C4' energy: -46.498 flat angles C4'-P-C4' energy: -55.115 flat angles P-C4'-P energy: -30.237 tors. eta vs tors. theta energy: -68.675 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: 6 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -750.352777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.352777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.352777 (E_RNA) where: Base-Base interactions energy: -502.226 where: short stacking energy: -235.312 Base-Backbone interact. energy: -1.821 local terms energy: -246.306685 where: bonds (distance) C4'-P energy: -41.084 bonds (distance) P-C4' energy: -44.772 flat angles C4'-P-C4' energy: -46.934 flat angles P-C4'-P energy: -44.383 tors. eta vs tors. theta energy: -69.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -609.775836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.775836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.775836 (E_RNA) where: Base-Base interactions energy: -388.741 where: short stacking energy: -172.362 Base-Backbone interact. energy: -0.114 local terms energy: -220.920986 where: bonds (distance) C4'-P energy: -42.828 bonds (distance) P-C4' energy: -56.006 flat angles C4'-P-C4' energy: -48.779 flat angles P-C4'-P energy: -38.161 tors. eta vs tors. theta energy: -35.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -609.366936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.366936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.366936 (E_RNA) where: Base-Base interactions energy: -390.841 where: short stacking energy: -191.948 Base-Backbone interact. energy: 0.257 local terms energy: -218.783384 where: bonds (distance) C4'-P energy: -41.574 bonds (distance) P-C4' energy: -50.079 flat angles C4'-P-C4' energy: -37.822 flat angles P-C4'-P energy: -36.975 tors. eta vs tors. theta energy: -52.333 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: 10 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -451.197112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.197112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.197112 (E_RNA) where: Base-Base interactions energy: -280.947 where: short stacking energy: -134.517 Base-Backbone interact. energy: -0.850 local terms energy: -169.400322 where: bonds (distance) C4'-P energy: -42.371 bonds (distance) P-C4' energy: -38.688 flat angles C4'-P-C4' energy: -38.689 flat angles P-C4'-P energy: -25.899 tors. eta vs tors. theta energy: -23.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -224.407029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.407029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.407029 (E_RNA) where: Base-Base interactions energy: -67.777 where: short stacking energy: -59.662 Base-Backbone interact. energy: -1.571 local terms energy: -155.059460 where: bonds (distance) C4'-P energy: -43.301 bonds (distance) P-C4' energy: -51.776 flat angles C4'-P-C4' energy: -44.345 flat angles P-C4'-P energy: -14.955 tors. eta vs tors. theta energy: -0.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -232.450892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.450892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.450892 (E_RNA) where: Base-Base interactions energy: -88.239 where: short stacking energy: -71.163 Base-Backbone interact. energy: -0.812 local terms energy: -143.399794 where: bonds (distance) C4'-P energy: -41.042 bonds (distance) P-C4' energy: -37.904 flat angles C4'-P-C4' energy: -44.676 flat angles P-C4'-P energy: -19.480 tors. eta vs tors. theta energy: -0.298 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: 1, replica: 3 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -906.177586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.177586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.177586 (E_RNA) where: Base-Base interactions energy: -624.108 where: short stacking energy: -274.179 Base-Backbone interact. energy: -0.223 local terms energy: -281.846173 where: bonds (distance) C4'-P energy: -50.586 bonds (distance) P-C4' energy: -54.539 flat angles C4'-P-C4' energy: -56.766 flat angles P-C4'-P energy: -42.712 tors. eta vs tors. theta energy: -77.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -854.950353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.950353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.950353 (E_RNA) where: Base-Base interactions energy: -579.723 where: short stacking energy: -239.187 Base-Backbone interact. energy: -0.380 local terms energy: -274.847862 where: bonds (distance) C4'-P energy: -47.593 bonds (distance) P-C4' energy: -50.758 flat angles C4'-P-C4' energy: -60.819 flat angles P-C4'-P energy: -40.839 tors. eta vs tors. theta energy: -74.838 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: 253 Temperature: 1.000000 Total energy: -797.367825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.367825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.367825 (E_RNA) where: Base-Base interactions energy: -536.549 where: short stacking energy: -245.836 Base-Backbone interact. energy: -1.374 local terms energy: -259.444767 where: bonds (distance) C4'-P energy: -50.740 bonds (distance) P-C4' energy: -44.701 flat angles C4'-P-C4' energy: -51.179 flat angles P-C4'-P energy: -42.454 tors. eta vs tors. theta energy: -70.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -762.066131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.066131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.066131 (E_RNA) where: Base-Base interactions energy: -515.696 where: short stacking energy: -215.965 Base-Backbone interact. energy: -0.463 local terms energy: -245.907041 where: bonds (distance) C4'-P energy: -44.688 bonds (distance) P-C4' energy: -54.610 flat angles C4'-P-C4' energy: -50.901 flat angles P-C4'-P energy: -33.665 tors. eta vs tors. theta energy: -62.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -749.070499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.070499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.070499 (E_RNA) where: Base-Base interactions energy: -499.928 where: short stacking energy: -226.104 Base-Backbone interact. energy: 0.134 local terms energy: -249.276092 where: bonds (distance) C4'-P energy: -55.655 bonds (distance) P-C4' energy: -48.188 flat angles C4'-P-C4' energy: -42.576 flat angles P-C4'-P energy: -35.973 tors. eta vs tors. theta energy: -66.884 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: 6, replica: 1 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -645.070906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.070906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.070906 (E_RNA) where: Base-Base interactions energy: -421.782 where: short stacking energy: -170.906 Base-Backbone interact. energy: 0.151 local terms energy: -223.439337 where: bonds (distance) C4'-P energy: -35.722 bonds (distance) P-C4' energy: -47.421 flat angles C4'-P-C4' energy: -51.765 flat angles P-C4'-P energy: -34.539 tors. eta vs tors. theta energy: -53.993 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: 7 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -536.782224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.782224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.782224 (E_RNA) where: Base-Base interactions energy: -337.154 where: short stacking energy: -154.691 Base-Backbone interact. energy: -1.329 local terms energy: -198.299099 where: bonds (distance) C4'-P energy: -40.309 bonds (distance) P-C4' energy: -57.279 flat angles C4'-P-C4' energy: -47.698 flat angles P-C4'-P energy: -15.657 tors. eta vs tors. theta energy: -37.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -458.537969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.537969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.537969 (E_RNA) where: Base-Base interactions energy: -276.838 where: short stacking energy: -122.536 Base-Backbone interact. energy: -0.761 local terms energy: -180.939415 where: bonds (distance) C4'-P energy: -48.164 bonds (distance) P-C4' energy: -50.300 flat angles C4'-P-C4' energy: -32.754 flat angles P-C4'-P energy: -23.480 tors. eta vs tors. theta energy: -26.242 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: 2 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -243.923668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.923668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.923668 (E_RNA) where: Base-Base interactions energy: -107.488 where: short stacking energy: -68.184 Base-Backbone interact. energy: -1.192 local terms energy: -135.243906 where: bonds (distance) C4'-P energy: -41.479 bonds (distance) P-C4' energy: -47.691 flat angles C4'-P-C4' energy: -31.678 flat angles P-C4'-P energy: -20.306 tors. eta vs tors. theta energy: 5.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -209.805022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.805022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.805022 (E_RNA) where: Base-Base interactions energy: -65.866 where: short stacking energy: -61.147 Base-Backbone interact. energy: -0.880 local terms energy: -143.059418 where: bonds (distance) C4'-P energy: -40.206 bonds (distance) P-C4' energy: -41.540 flat angles C4'-P-C4' energy: -35.494 flat angles P-C4'-P energy: -31.075 tors. eta vs tors. theta energy: 5.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -899.144144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.144144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.144144 (E_RNA) where: Base-Base interactions energy: -622.939 where: short stacking energy: -258.311 Base-Backbone interact. energy: -0.365 local terms energy: -275.840736 where: bonds (distance) C4'-P energy: -52.677 bonds (distance) P-C4' energy: -47.390 flat angles C4'-P-C4' energy: -60.095 flat angles P-C4'-P energy: -41.545 tors. eta vs tors. theta energy: -74.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -865.502254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.502254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.502254 (E_RNA) where: Base-Base interactions energy: -590.364 where: short stacking energy: -253.329 Base-Backbone interact. energy: -2.159 local terms energy: -272.979051 where: bonds (distance) C4'-P energy: -44.416 bonds (distance) P-C4' energy: -52.089 flat angles C4'-P-C4' energy: -62.321 flat angles P-C4'-P energy: -44.383 tors. eta vs tors. theta energy: -69.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -812.068446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.068446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.068446 (E_RNA) where: Base-Base interactions energy: -556.966 where: short stacking energy: -255.226 Base-Backbone interact. energy: 0.610 local terms energy: -255.712984 where: bonds (distance) C4'-P energy: -47.543 bonds (distance) P-C4' energy: -48.356 flat angles C4'-P-C4' energy: -49.297 flat angles P-C4'-P energy: -30.413 tors. eta vs tors. theta energy: -80.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -755.831986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.831986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.831986 (E_RNA) where: Base-Base interactions energy: -507.797 where: short stacking energy: -234.304 Base-Backbone interact. energy: 0.574 local terms energy: -248.608909 where: bonds (distance) C4'-P energy: -45.229 bonds (distance) P-C4' energy: -43.885 flat angles C4'-P-C4' energy: -53.780 flat angles P-C4'-P energy: -32.116 tors. eta vs tors. theta energy: -73.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -721.043762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.043762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.043762 (E_RNA) where: Base-Base interactions energy: -477.805 where: short stacking energy: -212.442 Base-Backbone interact. energy: -0.394 local terms energy: -242.845373 where: bonds (distance) C4'-P energy: -43.926 bonds (distance) P-C4' energy: -48.518 flat angles C4'-P-C4' energy: -56.340 flat angles P-C4'-P energy: -32.786 tors. eta vs tors. theta energy: -61.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -621.200296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.200296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.200296 (E_RNA) where: Base-Base interactions energy: -409.601 where: short stacking energy: -179.599 Base-Backbone interact. energy: -0.977 local terms energy: -210.623152 where: bonds (distance) C4'-P energy: -44.164 bonds (distance) P-C4' energy: -39.288 flat angles C4'-P-C4' energy: -53.615 flat angles P-C4'-P energy: -28.552 tors. eta vs tors. theta energy: -45.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -540.699180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.699180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.699180 (E_RNA) where: Base-Base interactions energy: -346.156 where: short stacking energy: -164.663 Base-Backbone interact. energy: -1.568 local terms energy: -192.974914 where: bonds (distance) C4'-P energy: -39.047 bonds (distance) P-C4' energy: -35.197 flat angles C4'-P-C4' energy: -48.323 flat angles P-C4'-P energy: -31.016 tors. eta vs tors. theta energy: -39.391 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: 10 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -402.244016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.244016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.244016 (E_RNA) where: Base-Base interactions energy: -235.127 where: short stacking energy: -127.313 Base-Backbone interact. energy: -1.594 local terms energy: -165.523727 where: bonds (distance) C4'-P energy: -37.533 bonds (distance) P-C4' energy: -45.786 flat angles C4'-P-C4' energy: -41.187 flat angles P-C4'-P energy: -22.560 tors. eta vs tors. theta energy: -18.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -248.467109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.467109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.467109 (E_RNA) where: Base-Base interactions energy: -89.538 where: short stacking energy: -80.572 Base-Backbone interact. energy: -0.472 local terms energy: -158.457114 where: bonds (distance) C4'-P energy: -40.846 bonds (distance) P-C4' energy: -50.937 flat angles C4'-P-C4' energy: -37.157 flat angles P-C4'-P energy: -23.764 tors. eta vs tors. theta energy: -5.753 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: 10, replica: 2 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -216.068579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.068579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.068579 (E_RNA) where: Base-Base interactions energy: -74.732 where: short stacking energy: -59.367 Base-Backbone interact. energy: -1.256 local terms energy: -140.079798 where: bonds (distance) C4'-P energy: -42.176 bonds (distance) P-C4' energy: -46.734 flat angles C4'-P-C4' energy: -40.480 flat angles P-C4'-P energy: -23.461 tors. eta vs tors. theta energy: 12.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -886.797991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.797991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.797991 (E_RNA) where: Base-Base interactions energy: -620.800 where: short stacking energy: -267.419 Base-Backbone interact. energy: -0.239 local terms energy: -265.759018 where: bonds (distance) C4'-P energy: -52.005 bonds (distance) P-C4' energy: -42.492 flat angles C4'-P-C4' energy: -63.397 flat angles P-C4'-P energy: -28.147 tors. eta vs tors. theta energy: -79.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -845.773062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.773062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.773062 (E_RNA) where: Base-Base interactions energy: -571.983 where: short stacking energy: -264.825 Base-Backbone interact. energy: 0.558 local terms energy: -274.348371 where: bonds (distance) C4'-P energy: -48.971 bonds (distance) P-C4' energy: -48.223 flat angles C4'-P-C4' energy: -59.376 flat angles P-C4'-P energy: -42.250 tors. eta vs tors. theta energy: -75.527 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: 8 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -830.471369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.471369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.471369 (E_RNA) where: Base-Base interactions energy: -567.182 where: short stacking energy: -247.525 Base-Backbone interact. energy: -1.234 local terms energy: -262.054820 where: bonds (distance) C4'-P energy: -51.358 bonds (distance) P-C4' energy: -49.503 flat angles C4'-P-C4' energy: -56.366 flat angles P-C4'-P energy: -35.242 tors. eta vs tors. theta energy: -69.586 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: 6 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -767.143229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.143229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.143229 (E_RNA) where: Base-Base interactions energy: -513.387 where: short stacking energy: -246.555 Base-Backbone interact. energy: -0.132 local terms energy: -253.624470 where: bonds (distance) C4'-P energy: -45.335 bonds (distance) P-C4' energy: -44.340 flat angles C4'-P-C4' energy: -55.887 flat angles P-C4'-P energy: -34.383 tors. eta vs tors. theta energy: -73.680 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: 9 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -733.185957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.185957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.185957 (E_RNA) where: Base-Base interactions energy: -488.391 where: short stacking energy: -215.572 Base-Backbone interact. energy: -0.496 local terms energy: -244.299536 where: bonds (distance) C4'-P energy: -44.251 bonds (distance) P-C4' energy: -47.901 flat angles C4'-P-C4' energy: -51.605 flat angles P-C4'-P energy: -36.460 tors. eta vs tors. theta energy: -64.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -617.651718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.651718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.651718 (E_RNA) where: Base-Base interactions energy: -417.534 where: short stacking energy: -187.880 Base-Backbone interact. energy: 1.060 local terms energy: -201.177624 where: bonds (distance) C4'-P energy: -36.178 bonds (distance) P-C4' energy: -51.341 flat angles C4'-P-C4' energy: -50.217 flat angles P-C4'-P energy: -21.477 tors. eta vs tors. theta energy: -41.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -585.300404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.300404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.300404 (E_RNA) where: Base-Base interactions energy: -368.604 where: short stacking energy: -171.691 Base-Backbone interact. energy: 1.304 local terms energy: -218.000419 where: bonds (distance) C4'-P energy: -45.155 bonds (distance) P-C4' energy: -51.798 flat angles C4'-P-C4' energy: -43.020 flat angles P-C4'-P energy: -31.980 tors. eta vs tors. theta energy: -46.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -389.591514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.591514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.591514 (E_RNA) where: Base-Base interactions energy: -234.981 where: short stacking energy: -101.164 Base-Backbone interact. energy: -3.546 local terms energy: -151.064326 where: bonds (distance) C4'-P energy: -33.343 bonds (distance) P-C4' energy: -36.189 flat angles C4'-P-C4' energy: -42.976 flat angles P-C4'-P energy: -29.355 tors. eta vs tors. theta energy: -9.201 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: 4 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -243.934412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.934412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.934412 (E_RNA) where: Base-Base interactions energy: -95.391 where: short stacking energy: -77.223 Base-Backbone interact. energy: -0.527 local terms energy: -148.016198 where: bonds (distance) C4'-P energy: -32.149 bonds (distance) P-C4' energy: -48.589 flat angles C4'-P-C4' energy: -36.878 flat angles P-C4'-P energy: -23.364 tors. eta vs tors. theta energy: -7.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -220.227588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.227588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.227588 (E_RNA) where: Base-Base interactions energy: -97.325 where: short stacking energy: -62.381 Base-Backbone interact. energy: -1.562 local terms energy: -121.340755 where: bonds (distance) C4'-P energy: -49.261 bonds (distance) P-C4' energy: -41.682 flat angles C4'-P-C4' energy: -34.325 flat angles P-C4'-P energy: -9.722 tors. eta vs tors. theta energy: 13.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -891.935624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.935624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.935624 (E_RNA) where: Base-Base interactions energy: -625.753 where: short stacking energy: -261.227 Base-Backbone interact. energy: -1.634 local terms energy: -264.548326 where: bonds (distance) C4'-P energy: -48.668 bonds (distance) P-C4' energy: -49.111 flat angles C4'-P-C4' energy: -50.841 flat angles P-C4'-P energy: -44.034 tors. eta vs tors. theta energy: -71.895 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: 2, replica: 5 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -834.847125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.847125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.847125 (E_RNA) where: Base-Base interactions energy: -558.218 where: short stacking energy: -247.993 Base-Backbone interact. energy: -0.701 local terms energy: -275.928452 where: bonds (distance) C4'-P energy: -44.102 bonds (distance) P-C4' energy: -56.056 flat angles C4'-P-C4' energy: -57.297 flat angles P-C4'-P energy: -42.963 tors. eta vs tors. theta energy: -75.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -828.768475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.768475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.768475 (E_RNA) where: Base-Base interactions energy: -592.200 where: short stacking energy: -243.437 Base-Backbone interact. energy: -1.516 local terms energy: -235.052282 where: bonds (distance) C4'-P energy: -40.881 bonds (distance) P-C4' energy: -45.869 flat angles C4'-P-C4' energy: -55.941 flat angles P-C4'-P energy: -30.636 tors. eta vs tors. theta energy: -61.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -760.972895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.972895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.972895 (E_RNA) where: Base-Base interactions energy: -519.521 where: short stacking energy: -220.772 Base-Backbone interact. energy: -0.660 local terms energy: -240.791016 where: bonds (distance) C4'-P energy: -49.646 bonds (distance) P-C4' energy: -48.858 flat angles C4'-P-C4' energy: -49.360 flat angles P-C4'-P energy: -31.553 tors. eta vs tors. theta energy: -61.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -758.642560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.642560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.642560 (E_RNA) where: Base-Base interactions energy: -515.583 where: short stacking energy: -233.385 Base-Backbone interact. energy: -1.751 local terms energy: -241.308799 where: bonds (distance) C4'-P energy: -44.808 bonds (distance) P-C4' energy: -47.146 flat angles C4'-P-C4' energy: -53.091 flat angles P-C4'-P energy: -29.281 tors. eta vs tors. theta energy: -66.983 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: 6, replica: 1 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -646.770172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.770172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.770172 (E_RNA) where: Base-Base interactions energy: -419.413 where: short stacking energy: -184.805 Base-Backbone interact. energy: -0.810 local terms energy: -226.547533 where: bonds (distance) C4'-P energy: -47.279 bonds (distance) P-C4' energy: -49.189 flat angles C4'-P-C4' energy: -48.152 flat angles P-C4'-P energy: -33.143 tors. eta vs tors. theta energy: -48.785 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: 7 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -567.088666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.088666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.088666 (E_RNA) where: Base-Base interactions energy: -370.119 where: short stacking energy: -171.571 Base-Backbone interact. energy: -0.827 local terms energy: -196.142927 where: bonds (distance) C4'-P energy: -38.896 bonds (distance) P-C4' energy: -35.736 flat angles C4'-P-C4' energy: -54.287 flat angles P-C4'-P energy: -21.361 tors. eta vs tors. theta energy: -45.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -393.771718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.771718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.771718 (E_RNA) where: Base-Base interactions energy: -224.864 where: short stacking energy: -124.054 Base-Backbone interact. energy: -0.723 local terms energy: -168.184050 where: bonds (distance) C4'-P energy: -42.291 bonds (distance) P-C4' energy: -41.607 flat angles C4'-P-C4' energy: -46.784 flat angles P-C4'-P energy: -27.865 tors. eta vs tors. theta energy: -9.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -259.903562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.903562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.903562 (E_RNA) where: Base-Base interactions energy: -103.718 where: short stacking energy: -79.528 Base-Backbone interact. energy: -1.107 local terms energy: -155.078176 where: bonds (distance) C4'-P energy: -50.517 bonds (distance) P-C4' energy: -41.612 flat angles C4'-P-C4' energy: -40.290 flat angles P-C4'-P energy: -18.353 tors. eta vs tors. theta energy: -4.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -238.517403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.517403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.517403 (E_RNA) where: Base-Base interactions energy: -97.612 where: short stacking energy: -85.097 Base-Backbone interact. energy: -0.820 local terms energy: -140.085388 where: bonds (distance) C4'-P energy: -42.793 bonds (distance) P-C4' energy: -47.843 flat angles C4'-P-C4' energy: -40.260 flat angles P-C4'-P energy: -9.991 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: 3 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -902.445575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.445575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.445575 (E_RNA) where: Base-Base interactions energy: -627.019 where: short stacking energy: -268.868 Base-Backbone interact. energy: -1.894 local terms energy: -273.533088 where: bonds (distance) C4'-P energy: -51.425 bonds (distance) P-C4' energy: -49.812 flat angles C4'-P-C4' energy: -53.464 flat angles P-C4'-P energy: -47.635 tors. eta vs tors. theta energy: -71.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -874.339952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.339952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.339952 (E_RNA) where: Base-Base interactions energy: -621.975 where: short stacking energy: -259.874 Base-Backbone interact. energy: 1.339 local terms energy: -253.704557 where: bonds (distance) C4'-P energy: -39.530 bonds (distance) P-C4' energy: -50.137 flat angles C4'-P-C4' energy: -53.771 flat angles P-C4'-P energy: -37.212 tors. eta vs tors. theta energy: -73.053 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: 5 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -812.604695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.604695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.604695 (E_RNA) where: Base-Base interactions energy: -545.516 where: short stacking energy: -250.640 Base-Backbone interact. energy: -2.223 local terms energy: -264.865981 where: bonds (distance) C4'-P energy: -51.967 bonds (distance) P-C4' energy: -45.328 flat angles C4'-P-C4' energy: -58.667 flat angles P-C4'-P energy: -34.443 tors. eta vs tors. theta energy: -74.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -756.783000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.783000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.783000 (E_RNA) where: Base-Base interactions energy: -514.802 where: short stacking energy: -223.312 Base-Backbone interact. energy: -0.702 local terms energy: -241.279097 where: bonds (distance) C4'-P energy: -55.725 bonds (distance) P-C4' energy: -47.427 flat angles C4'-P-C4' energy: -41.866 flat angles P-C4'-P energy: -30.700 tors. eta vs tors. theta energy: -65.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -758.315689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.315689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.315689 (E_RNA) where: Base-Base interactions energy: -513.862 where: short stacking energy: -228.358 Base-Backbone interact. energy: -1.046 local terms energy: -243.407542 where: bonds (distance) C4'-P energy: -47.429 bonds (distance) P-C4' energy: -46.798 flat angles C4'-P-C4' energy: -43.826 flat angles P-C4'-P energy: -35.140 tors. eta vs tors. theta energy: -70.215 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: 6, replica: 1 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -635.993336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.993336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.993336 (E_RNA) where: Base-Base interactions energy: -420.242 where: short stacking energy: -186.762 Base-Backbone interact. energy: 3.931 local terms energy: -219.682444 where: bonds (distance) C4'-P energy: -42.626 bonds (distance) P-C4' energy: -45.996 flat angles C4'-P-C4' energy: -50.320 flat angles P-C4'-P energy: -25.682 tors. eta vs tors. theta energy: -55.058 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: 7 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -557.979861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.979861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.979861 (E_RNA) where: Base-Base interactions energy: -356.725 where: short stacking energy: -144.992 Base-Backbone interact. energy: -1.107 local terms energy: -200.147299 where: bonds (distance) C4'-P energy: -49.799 bonds (distance) P-C4' energy: -42.140 flat angles C4'-P-C4' energy: -41.644 flat angles P-C4'-P energy: -34.973 tors. eta vs tors. theta energy: -31.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -420.320635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.320635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.320635 (E_RNA) where: Base-Base interactions energy: -239.971 where: short stacking energy: -120.501 Base-Backbone interact. energy: -0.617 local terms energy: -179.731890 where: bonds (distance) C4'-P energy: -48.721 bonds (distance) P-C4' energy: -48.483 flat angles C4'-P-C4' energy: -42.436 flat angles P-C4'-P energy: -24.732 tors. eta vs tors. theta energy: -15.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -226.333814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.333814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.333814 (E_RNA) where: Base-Base interactions energy: -77.757 where: short stacking energy: -66.825 Base-Backbone interact. energy: -0.035 local terms energy: -148.542277 where: bonds (distance) C4'-P energy: -37.424 bonds (distance) P-C4' energy: -60.074 flat angles C4'-P-C4' energy: -37.906 flat angles P-C4'-P energy: -16.804 tors. eta vs tors. theta energy: 3.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -215.260590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.260590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.260590 (E_RNA) where: Base-Base interactions energy: -87.775 where: short stacking energy: -78.775 Base-Backbone interact. energy: 1.497 local terms energy: -128.983312 where: bonds (distance) C4'-P energy: -46.547 bonds (distance) P-C4' energy: -41.912 flat angles C4'-P-C4' energy: -35.915 flat angles P-C4'-P energy: -10.962 tors. eta vs tors. theta energy: 6.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -903.282154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.282154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.282154 (E_RNA) where: Base-Base interactions energy: -638.646 where: short stacking energy: -252.789 Base-Backbone interact. energy: -0.682 local terms energy: -263.954903 where: bonds (distance) C4'-P energy: -48.889 bonds (distance) P-C4' energy: -55.294 flat angles C4'-P-C4' energy: -57.180 flat angles P-C4'-P energy: -30.629 tors. eta vs tors. theta energy: -71.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -855.594602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.594602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.594602 (E_RNA) where: Base-Base interactions energy: -586.454 where: short stacking energy: -250.519 Base-Backbone interact. energy: 1.253 local terms energy: -270.393701 where: bonds (distance) C4'-P energy: -51.410 bonds (distance) P-C4' energy: -55.141 flat angles C4'-P-C4' energy: -54.995 flat angles P-C4'-P energy: -37.785 tors. eta vs tors. theta energy: -71.063 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: 258 Temperature: 1.000000 Total energy: -825.763859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.763859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.763859 (E_RNA) where: Base-Base interactions energy: -546.427 where: short stacking energy: -236.805 Base-Backbone interact. energy: -0.612 local terms energy: -278.724209 where: bonds (distance) C4'-P energy: -52.829 bonds (distance) P-C4' energy: -51.286 flat angles C4'-P-C4' energy: -61.302 flat angles P-C4'-P energy: -41.829 tors. eta vs tors. theta energy: -71.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -739.968763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.968763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.968763 (E_RNA) where: Base-Base interactions energy: -490.874 where: short stacking energy: -213.601 Base-Backbone interact. energy: -1.432 local terms energy: -247.663414 where: bonds (distance) C4'-P energy: -54.140 bonds (distance) P-C4' energy: -49.847 flat angles C4'-P-C4' energy: -49.070 flat angles P-C4'-P energy: -34.583 tors. eta vs tors. theta energy: -60.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -777.159014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.159014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.159014 (E_RNA) where: Base-Base interactions energy: -529.064 where: short stacking energy: -239.748 Base-Backbone interact. energy: -0.920 local terms energy: -247.174874 where: bonds (distance) C4'-P energy: -46.433 bonds (distance) P-C4' energy: -44.343 flat angles C4'-P-C4' energy: -57.097 flat angles P-C4'-P energy: -37.910 tors. eta vs tors. theta energy: -61.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -657.329210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.329210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.329210 (E_RNA) where: Base-Base interactions energy: -433.665 where: short stacking energy: -204.463 Base-Backbone interact. energy: 2.694 local terms energy: -226.358773 where: bonds (distance) C4'-P energy: -37.306 bonds (distance) P-C4' energy: -43.979 flat angles C4'-P-C4' energy: -54.941 flat angles P-C4'-P energy: -38.086 tors. eta vs tors. theta energy: -52.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -556.740849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.740849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.740849 (E_RNA) where: Base-Base interactions energy: -354.768 where: short stacking energy: -164.346 Base-Backbone interact. energy: 1.152 local terms energy: -203.125435 where: bonds (distance) C4'-P energy: -46.870 bonds (distance) P-C4' energy: -54.029 flat angles C4'-P-C4' energy: -47.714 flat angles P-C4'-P energy: -14.311 tors. eta vs tors. theta energy: -40.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -434.409108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.409108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.409108 (E_RNA) where: Base-Base interactions energy: -267.407 where: short stacking energy: -118.646 Base-Backbone interact. energy: 0.089 local terms energy: -167.091637 where: bonds (distance) C4'-P energy: -46.844 bonds (distance) P-C4' energy: -36.610 flat angles C4'-P-C4' energy: -37.638 flat angles P-C4'-P energy: -27.476 tors. eta vs tors. theta energy: -18.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -234.581417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.581417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.581417 (E_RNA) where: Base-Base interactions energy: -95.843 where: short stacking energy: -80.528 Base-Backbone interact. energy: -2.180 local terms energy: -136.558396 where: bonds (distance) C4'-P energy: -33.453 bonds (distance) P-C4' energy: -49.987 flat angles C4'-P-C4' energy: -40.362 flat angles P-C4'-P energy: -21.220 tors. eta vs tors. theta energy: 8.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -221.185677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.185677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.185677 (E_RNA) where: Base-Base interactions energy: -80.283 where: short stacking energy: -67.106 Base-Backbone interact. energy: -0.824 local terms energy: -140.078848 where: bonds (distance) C4'-P energy: -37.916 bonds (distance) P-C4' energy: -48.855 flat angles C4'-P-C4' energy: -36.102 flat angles P-C4'-P energy: -17.345 tors. eta vs tors. theta energy: 0.139 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: 3 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -906.554574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.554574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.554574 (E_RNA) where: Base-Base interactions energy: -629.813 where: short stacking energy: -266.097 Base-Backbone interact. energy: -1.545 local terms energy: -275.196034 where: bonds (distance) C4'-P energy: -53.965 bonds (distance) P-C4' energy: -56.776 flat angles C4'-P-C4' energy: -57.455 flat angles P-C4'-P energy: -34.484 tors. eta vs tors. theta energy: -72.516 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: 8 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -855.542094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.542094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.542094 (E_RNA) where: Base-Base interactions energy: -591.087 where: short stacking energy: -247.198 Base-Backbone interact. energy: -0.860 local terms energy: -263.595450 where: bonds (distance) C4'-P energy: -46.582 bonds (distance) P-C4' energy: -57.343 flat angles C4'-P-C4' energy: -56.134 flat angles P-C4'-P energy: -32.766 tors. eta vs tors. theta energy: -70.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -836.261601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.261601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.261601 (E_RNA) where: Base-Base interactions energy: -572.926 where: short stacking energy: -257.321 Base-Backbone interact. energy: -2.277 local terms energy: -261.058239 where: bonds (distance) C4'-P energy: -38.898 bonds (distance) P-C4' energy: -44.750 flat angles C4'-P-C4' energy: -58.322 flat angles P-C4'-P energy: -40.049 tors. eta vs tors. theta energy: -79.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -758.484050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.484050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.484050 (E_RNA) where: Base-Base interactions energy: -512.581 where: short stacking energy: -249.233 Base-Backbone interact. energy: -0.224 local terms energy: -245.679262 where: bonds (distance) C4'-P energy: -49.313 bonds (distance) P-C4' energy: -40.048 flat angles C4'-P-C4' energy: -48.450 flat angles P-C4'-P energy: -35.456 tors. eta vs tors. theta energy: -72.413 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: 6 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -733.573320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.573320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.573320 (E_RNA) where: Base-Base interactions energy: -500.859 where: short stacking energy: -210.086 Base-Backbone interact. energy: -1.932 local terms energy: -230.782666 where: bonds (distance) C4'-P energy: -46.368 bonds (distance) P-C4' energy: -42.096 flat angles C4'-P-C4' energy: -34.532 flat angles P-C4'-P energy: -32.539 tors. eta vs tors. theta energy: -75.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -582.334295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.334295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.334295 (E_RNA) where: Base-Base interactions energy: -358.878 where: short stacking energy: -175.597 Base-Backbone interact. energy: 0.118 local terms energy: -223.574478 where: bonds (distance) C4'-P energy: -43.026 bonds (distance) P-C4' energy: -52.507 flat angles C4'-P-C4' energy: -48.050 flat angles P-C4'-P energy: -40.356 tors. eta vs tors. theta energy: -39.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -623.428443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.428443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.428443 (E_RNA) where: Base-Base interactions energy: -412.888 where: short stacking energy: -175.931 Base-Backbone interact. energy: -0.493 local terms energy: -210.047386 where: bonds (distance) C4'-P energy: -40.788 bonds (distance) P-C4' energy: -40.654 flat angles C4'-P-C4' energy: -51.881 flat angles P-C4'-P energy: -29.146 tors. eta vs tors. theta energy: -47.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -483.647929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.647929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.647929 (E_RNA) where: Base-Base interactions energy: -301.867 where: short stacking energy: -134.887 Base-Backbone interact. energy: 0.659 local terms energy: -182.439875 where: bonds (distance) C4'-P energy: -34.910 bonds (distance) P-C4' energy: -51.776 flat angles C4'-P-C4' energy: -39.218 flat angles P-C4'-P energy: -29.934 tors. eta vs tors. theta energy: -26.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -257.290082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.290082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.290082 (E_RNA) where: Base-Base interactions energy: -88.806 where: short stacking energy: -76.895 Base-Backbone interact. energy: -0.605 local terms energy: -167.878904 where: bonds (distance) C4'-P energy: -42.190 bonds (distance) P-C4' energy: -50.267 flat angles C4'-P-C4' energy: -50.875 flat angles P-C4'-P energy: -24.958 tors. eta vs tors. theta energy: 0.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -227.704378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.704378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.704378 (E_RNA) where: Base-Base interactions energy: -96.933 where: short stacking energy: -54.573 Base-Backbone interact. energy: -0.765 local terms energy: -130.006020 where: bonds (distance) C4'-P energy: -46.450 bonds (distance) P-C4' energy: -40.693 flat angles C4'-P-C4' energy: -36.521 flat angles P-C4'-P energy: -18.873 tors. eta vs tors. theta energy: 12.531 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: 3 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -914.754713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.754713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.754713 (E_RNA) where: Base-Base interactions energy: -641.018 where: short stacking energy: -258.850 Base-Backbone interact. energy: 2.015 local terms energy: -275.752143 where: bonds (distance) C4'-P energy: -62.583 bonds (distance) P-C4' energy: -48.360 flat angles C4'-P-C4' energy: -54.973 flat angles P-C4'-P energy: -38.511 tors. eta vs tors. theta energy: -71.325 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: 8 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -849.726430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.726430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.726430 (E_RNA) where: Base-Base interactions energy: -597.649 where: short stacking energy: -253.639 Base-Backbone interact. energy: -0.657 local terms energy: -251.420853 where: bonds (distance) C4'-P energy: -46.261 bonds (distance) P-C4' energy: -42.006 flat angles C4'-P-C4' energy: -55.743 flat angles P-C4'-P energy: -36.186 tors. eta vs tors. theta energy: -71.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -817.520093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.520093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.520093 (E_RNA) where: Base-Base interactions energy: -558.594 where: short stacking energy: -258.078 Base-Backbone interact. energy: -0.965 local terms energy: -257.961122 where: bonds (distance) C4'-P energy: -41.663 bonds (distance) P-C4' energy: -46.112 flat angles C4'-P-C4' energy: -55.283 flat angles P-C4'-P energy: -39.413 tors. eta vs tors. theta energy: -75.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -764.142279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.142279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.142279 (E_RNA) where: Base-Base interactions energy: -518.569 where: short stacking energy: -231.321 Base-Backbone interact. energy: -1.140 local terms energy: -244.432681 where: bonds (distance) C4'-P energy: -43.004 bonds (distance) P-C4' energy: -48.929 flat angles C4'-P-C4' energy: -56.411 flat angles P-C4'-P energy: -35.215 tors. eta vs tors. theta energy: -60.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -734.712132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.712132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.712132 (E_RNA) where: Base-Base interactions energy: -490.388 where: short stacking energy: -215.845 Base-Backbone interact. energy: -0.309 local terms energy: -244.016002 where: bonds (distance) C4'-P energy: -49.285 bonds (distance) P-C4' energy: -48.059 flat angles C4'-P-C4' energy: -50.961 flat angles P-C4'-P energy: -33.704 tors. eta vs tors. theta energy: -62.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -582.746964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.746964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.746964 (E_RNA) where: Base-Base interactions energy: -371.278 where: short stacking energy: -172.602 Base-Backbone interact. energy: -1.181 local terms energy: -210.287764 where: bonds (distance) C4'-P energy: -47.474 bonds (distance) P-C4' energy: -43.302 flat angles C4'-P-C4' energy: -43.286 flat angles P-C4'-P energy: -29.899 tors. eta vs tors. theta energy: -46.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -695.171969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.171969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.171969 (E_RNA) where: Base-Base interactions energy: -463.949 where: short stacking energy: -195.655 Base-Backbone interact. energy: -0.285 local terms energy: -230.938178 where: bonds (distance) C4'-P energy: -47.028 bonds (distance) P-C4' energy: -55.602 flat angles C4'-P-C4' energy: -42.279 flat angles P-C4'-P energy: -25.924 tors. eta vs tors. theta energy: -60.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -512.813192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.813192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.813192 (E_RNA) where: Base-Base interactions energy: -316.870 where: short stacking energy: -159.397 Base-Backbone interact. energy: -0.886 local terms energy: -195.057456 where: bonds (distance) C4'-P energy: -46.241 bonds (distance) P-C4' energy: -46.720 flat angles C4'-P-C4' energy: -42.755 flat angles P-C4'-P energy: -20.813 tors. eta vs tors. theta energy: -38.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -249.201768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.201768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.201768 (E_RNA) where: Base-Base interactions energy: -103.165 where: short stacking energy: -86.758 Base-Backbone interact. energy: -0.966 local terms energy: -145.069914 where: bonds (distance) C4'-P energy: -44.838 bonds (distance) P-C4' energy: -40.427 flat angles C4'-P-C4' energy: -32.987 flat angles P-C4'-P energy: -28.851 tors. eta vs tors. theta energy: 2.034 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: 10, replica: 4 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -220.611567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.611567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.611567 (E_RNA) where: Base-Base interactions energy: -86.491 where: short stacking energy: -81.285 Base-Backbone interact. energy: 2.321 local terms energy: -136.440767 where: bonds (distance) C4'-P energy: -43.165 bonds (distance) P-C4' energy: -43.568 flat angles C4'-P-C4' energy: -47.171 flat angles P-C4'-P energy: -4.849 tors. eta vs tors. theta energy: 2.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -903.297864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.297864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.297864 (E_RNA) where: Base-Base interactions energy: -641.487 where: short stacking energy: -270.608 Base-Backbone interact. energy: 0.403 local terms energy: -262.213635 where: bonds (distance) C4'-P energy: -46.788 bonds (distance) P-C4' energy: -54.276 flat angles C4'-P-C4' energy: -58.657 flat angles P-C4'-P energy: -31.595 tors. eta vs tors. theta energy: -70.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -867.848072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.848072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.848072 (E_RNA) where: Base-Base interactions energy: -595.650 where: short stacking energy: -242.914 Base-Backbone interact. energy: -2.507 local terms energy: -269.690466 where: bonds (distance) C4'-P energy: -49.566 bonds (distance) P-C4' energy: -42.257 flat angles C4'-P-C4' energy: -62.060 flat angles P-C4'-P energy: -46.103 tors. eta vs tors. theta energy: -69.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -829.825270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.825270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.825270 (E_RNA) where: Base-Base interactions energy: -561.169 where: short stacking energy: -249.491 Base-Backbone interact. energy: -0.673 local terms energy: -267.983831 where: bonds (distance) C4'-P energy: -49.330 bonds (distance) P-C4' energy: -50.339 flat angles C4'-P-C4' energy: -64.504 flat angles P-C4'-P energy: -32.997 tors. eta vs tors. theta energy: -70.813 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: 9 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -782.203859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.203859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.203859 (E_RNA) where: Base-Base interactions energy: -526.468 where: short stacking energy: -237.347 Base-Backbone interact. energy: -0.403 local terms energy: -255.333225 where: bonds (distance) C4'-P energy: -39.053 bonds (distance) P-C4' energy: -56.778 flat angles C4'-P-C4' energy: -54.645 flat angles P-C4'-P energy: -36.373 tors. eta vs tors. theta energy: -68.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -709.868867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.868867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.868867 (E_RNA) where: Base-Base interactions energy: -485.044 where: short stacking energy: -209.212 Base-Backbone interact. energy: -0.077 local terms energy: -224.748078 where: bonds (distance) C4'-P energy: -34.083 bonds (distance) P-C4' energy: -44.533 flat angles C4'-P-C4' energy: -54.762 flat angles P-C4'-P energy: -28.429 tors. eta vs tors. theta energy: -62.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -687.402705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.402705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.402705 (E_RNA) where: Base-Base interactions energy: -444.496 where: short stacking energy: -208.057 Base-Backbone interact. energy: 0.443 local terms energy: -243.350255 where: bonds (distance) C4'-P energy: -45.153 bonds (distance) P-C4' energy: -42.016 flat angles C4'-P-C4' energy: -56.826 flat angles P-C4'-P energy: -39.188 tors. eta vs tors. theta energy: -60.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -560.733753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.733753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.733753 (E_RNA) where: Base-Base interactions energy: -361.253 where: short stacking energy: -160.435 Base-Backbone interact. energy: 0.642 local terms energy: -200.123038 where: bonds (distance) C4'-P energy: -33.804 bonds (distance) P-C4' energy: -46.425 flat angles C4'-P-C4' energy: -43.598 flat angles P-C4'-P energy: -33.176 tors. eta vs tors. theta energy: -43.120 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: 10 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -470.878930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.878930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.878930 (E_RNA) where: Base-Base interactions energy: -292.146 where: short stacking energy: -128.337 Base-Backbone interact. energy: -0.526 local terms energy: -178.206677 where: bonds (distance) C4'-P energy: -44.487 bonds (distance) P-C4' energy: -37.266 flat angles C4'-P-C4' energy: -46.391 flat angles P-C4'-P energy: -26.300 tors. eta vs tors. theta energy: -23.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -297.115665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.115665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.115665 (E_RNA) where: Base-Base interactions energy: -121.172 where: short stacking energy: -78.647 Base-Backbone interact. energy: -0.474 local terms energy: -175.469519 where: bonds (distance) C4'-P energy: -51.344 bonds (distance) P-C4' energy: -50.511 flat angles C4'-P-C4' energy: -38.191 flat angles P-C4'-P energy: -30.234 tors. eta vs tors. theta energy: -5.189 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: 4 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -225.473835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.473835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.473835 (E_RNA) where: Base-Base interactions energy: -90.884 where: short stacking energy: -70.947 Base-Backbone interact. energy: -0.483 local terms energy: -134.106977 where: bonds (distance) C4'-P energy: -34.581 bonds (distance) P-C4' energy: -52.727 flat angles C4'-P-C4' energy: -38.084 flat angles P-C4'-P energy: -16.932 tors. eta vs tors. theta energy: 8.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -910.454753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.454753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.454753 (E_RNA) where: Base-Base interactions energy: -635.896 where: short stacking energy: -272.402 Base-Backbone interact. energy: -1.465 local terms energy: -273.093671 where: bonds (distance) C4'-P energy: -47.524 bonds (distance) P-C4' energy: -48.418 flat angles C4'-P-C4' energy: -58.702 flat angles P-C4'-P energy: -42.858 tors. eta vs tors. theta energy: -75.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -868.566660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.566660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.566660 (E_RNA) where: Base-Base interactions energy: -612.353 where: short stacking energy: -256.556 Base-Backbone interact. energy: -2.963 local terms energy: -253.250585 where: bonds (distance) C4'-P energy: -42.409 bonds (distance) P-C4' energy: -48.641 flat angles C4'-P-C4' energy: -53.079 flat angles P-C4'-P energy: -40.750 tors. eta vs tors. theta energy: -68.371 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: 3, replica: 9 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -790.984816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.984816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.984816 (E_RNA) where: Base-Base interactions energy: -526.394 where: short stacking energy: -242.575 Base-Backbone interact. energy: -3.163 local terms energy: -261.427753 where: bonds (distance) C4'-P energy: -48.421 bonds (distance) P-C4' energy: -51.792 flat angles C4'-P-C4' energy: -54.393 flat angles P-C4'-P energy: -32.203 tors. eta vs tors. theta energy: -74.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -767.008838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.008838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.008838 (E_RNA) where: Base-Base interactions energy: -511.326 where: short stacking energy: -213.492 Base-Backbone interact. energy: -2.726 local terms energy: -252.956849 where: bonds (distance) C4'-P energy: -46.178 bonds (distance) P-C4' energy: -48.189 flat angles C4'-P-C4' energy: -62.211 flat angles P-C4'-P energy: -35.963 tors. eta vs tors. theta energy: -60.416 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: 6 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -727.958796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.958796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.958796 (E_RNA) where: Base-Base interactions energy: -503.382 where: short stacking energy: -208.018 Base-Backbone interact. energy: -2.427 local terms energy: -222.149417 where: bonds (distance) C4'-P energy: -41.863 bonds (distance) P-C4' energy: -40.831 flat angles C4'-P-C4' energy: -49.175 flat angles P-C4'-P energy: -29.943 tors. eta vs tors. theta energy: -60.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -656.805602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.805602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.805602 (E_RNA) where: Base-Base interactions energy: -434.091 where: short stacking energy: -184.076 Base-Backbone interact. energy: -0.277 local terms energy: -222.437141 where: bonds (distance) C4'-P energy: -43.977 bonds (distance) P-C4' energy: -51.679 flat angles C4'-P-C4' energy: -48.935 flat angles P-C4'-P energy: -30.805 tors. eta vs tors. theta energy: -47.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -549.768378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.768378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.768378 (E_RNA) where: Base-Base interactions energy: -347.646 where: short stacking energy: -164.402 Base-Backbone interact. energy: -0.491 local terms energy: -201.631456 where: bonds (distance) C4'-P energy: -43.637 bonds (distance) P-C4' energy: -42.829 flat angles C4'-P-C4' energy: -51.506 flat angles P-C4'-P energy: -32.693 tors. eta vs tors. theta energy: -30.966 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: 8, replica: 10 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -466.585342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.585342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.585342 (E_RNA) where: Base-Base interactions energy: -288.564 where: short stacking energy: -130.040 Base-Backbone interact. energy: -2.560 local terms energy: -175.461520 where: bonds (distance) C4'-P energy: -38.907 bonds (distance) P-C4' energy: -41.007 flat angles C4'-P-C4' energy: -47.105 flat angles P-C4'-P energy: -32.802 tors. eta vs tors. theta energy: -15.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -239.538399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.538399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.538399 (E_RNA) where: Base-Base interactions energy: -89.296 where: short stacking energy: -71.786 Base-Backbone interact. energy: -0.318 local terms energy: -149.924943 where: bonds (distance) C4'-P energy: -47.453 bonds (distance) P-C4' energy: -45.380 flat angles C4'-P-C4' energy: -39.514 flat angles P-C4'-P energy: -13.347 tors. eta vs tors. theta energy: -4.231 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: 10, replica: 4 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -206.873703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.873703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.873703 (E_RNA) where: Base-Base interactions energy: -53.925 where: short stacking energy: -46.450 Base-Backbone interact. energy: 1.003 local terms energy: -153.951560 where: bonds (distance) C4'-P energy: -43.180 bonds (distance) P-C4' energy: -54.133 flat angles C4'-P-C4' energy: -34.620 flat angles P-C4'-P energy: -26.424 tors. eta vs tors. theta energy: 4.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -914.397553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.397553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.397553 (E_RNA) where: Base-Base interactions energy: -640.051 where: short stacking energy: -274.079 Base-Backbone interact. energy: 0.921 local terms energy: -275.267947 where: bonds (distance) C4'-P energy: -49.765 bonds (distance) P-C4' energy: -55.044 flat angles C4'-P-C4' energy: -56.799 flat angles P-C4'-P energy: -36.764 tors. eta vs tors. theta energy: -76.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -867.130685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.130685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.130685 (E_RNA) where: Base-Base interactions energy: -595.785 where: short stacking energy: -249.186 Base-Backbone interact. energy: -2.097 local terms energy: -269.248541 where: bonds (distance) C4'-P energy: -50.150 bonds (distance) P-C4' energy: -54.510 flat angles C4'-P-C4' energy: -49.627 flat angles P-C4'-P energy: -48.170 tors. eta vs tors. theta energy: -66.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -810.024211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.024211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.024211 (E_RNA) where: Base-Base interactions energy: -543.094 where: short stacking energy: -246.307 Base-Backbone interact. energy: 2.970 local terms energy: -269.900637 where: bonds (distance) C4'-P energy: -60.931 bonds (distance) P-C4' energy: -42.126 flat angles C4'-P-C4' energy: -50.790 flat angles P-C4'-P energy: -41.238 tors. eta vs tors. theta energy: -74.815 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: 5 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -782.380413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.380413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.380413 (E_RNA) where: Base-Base interactions energy: -527.662 where: short stacking energy: -234.971 Base-Backbone interact. energy: -0.553 local terms energy: -254.165136 where: bonds (distance) C4'-P energy: -50.131 bonds (distance) P-C4' energy: -52.025 flat angles C4'-P-C4' energy: -52.613 flat angles P-C4'-P energy: -36.401 tors. eta vs tors. theta energy: -62.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -700.568903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.568903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.568903 (E_RNA) where: Base-Base interactions energy: -468.597 where: short stacking energy: -224.934 Base-Backbone interact. energy: -0.644 local terms energy: -231.328410 where: bonds (distance) C4'-P energy: -40.651 bonds (distance) P-C4' energy: -51.622 flat angles C4'-P-C4' energy: -48.203 flat angles P-C4'-P energy: -33.621 tors. eta vs tors. theta energy: -57.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -578.295039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.295039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.295039 (E_RNA) where: Base-Base interactions energy: -358.410 where: short stacking energy: -164.552 Base-Backbone interact. energy: 3.713 local terms energy: -223.598193 where: bonds (distance) C4'-P energy: -52.677 bonds (distance) P-C4' energy: -49.089 flat angles C4'-P-C4' energy: -42.880 flat angles P-C4'-P energy: -38.834 tors. eta vs tors. theta energy: -40.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -630.237241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.237241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.237241 (E_RNA) where: Base-Base interactions energy: -413.627 where: short stacking energy: -193.538 Base-Backbone interact. energy: 2.013 local terms energy: -218.623392 where: bonds (distance) C4'-P energy: -45.842 bonds (distance) P-C4' energy: -46.886 flat angles C4'-P-C4' energy: -47.161 flat angles P-C4'-P energy: -32.820 tors. eta vs tors. theta energy: -45.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -473.732928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.732928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.732928 (E_RNA) where: Base-Base interactions energy: -285.608 where: short stacking energy: -124.819 Base-Backbone interact. energy: -1.118 local terms energy: -187.006841 where: bonds (distance) C4'-P energy: -46.145 bonds (distance) P-C4' energy: -43.307 flat angles C4'-P-C4' energy: -36.315 flat angles P-C4'-P energy: -37.941 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: 9, replica: 2 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -299.165942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.165942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.165942 (E_RNA) where: Base-Base interactions energy: -138.643 where: short stacking energy: -97.576 Base-Backbone interact. energy: 0.230 local terms energy: -160.752833 where: bonds (distance) C4'-P energy: -49.796 bonds (distance) P-C4' energy: -54.391 flat angles C4'-P-C4' energy: -35.375 flat angles P-C4'-P energy: -19.096 tors. eta vs tors. theta energy: -2.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -217.162583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.162583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.162583 (E_RNA) where: Base-Base interactions energy: -85.368 where: short stacking energy: -76.236 Base-Backbone interact. energy: 0.242 local terms energy: -132.036093 where: bonds (distance) C4'-P energy: -30.184 bonds (distance) P-C4' energy: -52.118 flat angles C4'-P-C4' energy: -40.545 flat angles P-C4'-P energy: -13.735 tors. eta vs tors. theta energy: 4.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -905.497897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.497897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.497897 (E_RNA) where: Base-Base interactions energy: -633.210 where: short stacking energy: -264.497 Base-Backbone interact. energy: -0.700 local terms energy: -271.587270 where: bonds (distance) C4'-P energy: -51.027 bonds (distance) P-C4' energy: -54.584 flat angles C4'-P-C4' energy: -55.029 flat angles P-C4'-P energy: -36.885 tors. eta vs tors. theta energy: -74.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -846.514075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.514075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.514075 (E_RNA) where: Base-Base interactions energy: -594.383 where: short stacking energy: -250.497 Base-Backbone interact. energy: -1.405 local terms energy: -250.725952 where: bonds (distance) C4'-P energy: -38.436 bonds (distance) P-C4' energy: -48.359 flat angles C4'-P-C4' energy: -54.496 flat angles P-C4'-P energy: -38.233 tors. eta vs tors. theta energy: -71.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -814.989559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.989559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.989559 (E_RNA) where: Base-Base interactions energy: -540.100 where: short stacking energy: -248.745 Base-Backbone interact. energy: -2.042 local terms energy: -272.847575 where: bonds (distance) C4'-P energy: -51.294 bonds (distance) P-C4' energy: -54.336 flat angles C4'-P-C4' energy: -56.692 flat angles P-C4'-P energy: -37.477 tors. eta vs tors. theta energy: -73.049 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: 264 Temperature: 1.050000 Total energy: -759.371498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.371498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.371498 (E_RNA) where: Base-Base interactions energy: -508.358 where: short stacking energy: -221.237 Base-Backbone interact. energy: -1.382 local terms energy: -249.631515 where: bonds (distance) C4'-P energy: -48.596 bonds (distance) P-C4' energy: -50.402 flat angles C4'-P-C4' energy: -53.978 flat angles P-C4'-P energy: -34.671 tors. eta vs tors. theta energy: -61.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -723.191379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.191379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.191379 (E_RNA) where: Base-Base interactions energy: -483.614 where: short stacking energy: -212.413 Base-Backbone interact. energy: -0.694 local terms energy: -238.883250 where: bonds (distance) C4'-P energy: -45.521 bonds (distance) P-C4' energy: -36.822 flat angles C4'-P-C4' energy: -57.749 flat angles P-C4'-P energy: -35.931 tors. eta vs tors. theta energy: -62.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -598.349199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.349199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.349199 (E_RNA) where: Base-Base interactions energy: -379.866 where: short stacking energy: -160.255 Base-Backbone interact. energy: -1.517 local terms energy: -216.966051 where: bonds (distance) C4'-P energy: -48.274 bonds (distance) P-C4' energy: -53.809 flat angles C4'-P-C4' energy: -45.104 flat angles P-C4'-P energy: -22.086 tors. eta vs tors. theta energy: -47.693 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: 7, replica: 1 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -619.254672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.254672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.254672 (E_RNA) where: Base-Base interactions energy: -393.762 where: short stacking energy: -183.043 Base-Backbone interact. energy: 2.734 local terms energy: -228.226975 where: bonds (distance) C4'-P energy: -46.984 bonds (distance) P-C4' energy: -48.930 flat angles C4'-P-C4' energy: -47.432 flat angles P-C4'-P energy: -40.638 tors. eta vs tors. theta energy: -44.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -503.441911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.441911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.441911 (E_RNA) where: Base-Base interactions energy: -308.378 where: short stacking energy: -136.789 Base-Backbone interact. energy: -0.768 local terms energy: -194.295562 where: bonds (distance) C4'-P energy: -46.135 bonds (distance) P-C4' energy: -55.042 flat angles C4'-P-C4' energy: -49.280 flat angles P-C4'-P energy: -28.277 tors. eta vs tors. theta energy: -15.561 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: 9, replica: 2 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -269.827764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.827764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.827764 (E_RNA) where: Base-Base interactions energy: -124.671 where: short stacking energy: -80.093 Base-Backbone interact. energy: -0.835 local terms energy: -144.321790 where: bonds (distance) C4'-P energy: -46.153 bonds (distance) P-C4' energy: -39.399 flat angles C4'-P-C4' energy: -32.069 flat angles P-C4'-P energy: -22.052 tors. eta vs tors. theta energy: -4.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -202.047450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.047450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.047450 (E_RNA) where: Base-Base interactions energy: -68.180 where: short stacking energy: -45.071 Base-Backbone interact. energy: -2.678 local terms energy: -131.189958 where: bonds (distance) C4'-P energy: -39.980 bonds (distance) P-C4' energy: -51.563 flat angles C4'-P-C4' energy: -38.138 flat angles P-C4'-P energy: -19.596 tors. eta vs tors. theta energy: 18.087 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: 3 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -923.156668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.156668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.156668 (E_RNA) where: Base-Base interactions energy: -641.337 where: short stacking energy: -258.925 Base-Backbone interact. energy: -1.405 local terms energy: -280.414817 where: bonds (distance) C4'-P energy: -59.723 bonds (distance) P-C4' energy: -48.799 flat angles C4'-P-C4' energy: -55.963 flat angles P-C4'-P energy: -43.696 tors. eta vs tors. theta energy: -72.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -862.447228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.447228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.447228 (E_RNA) where: Base-Base interactions energy: -604.502 where: short stacking energy: -243.832 Base-Backbone interact. energy: -0.368 local terms energy: -257.576577 where: bonds (distance) C4'-P energy: -48.457 bonds (distance) P-C4' energy: -51.407 flat angles C4'-P-C4' energy: -49.246 flat angles P-C4'-P energy: -36.057 tors. eta vs tors. theta energy: -72.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -809.642867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.642867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.642867 (E_RNA) where: Base-Base interactions energy: -562.098 where: short stacking energy: -253.723 Base-Backbone interact. energy: -0.826 local terms energy: -246.718900 where: bonds (distance) C4'-P energy: -36.537 bonds (distance) P-C4' energy: -46.941 flat angles C4'-P-C4' energy: -56.524 flat angles P-C4'-P energy: -36.219 tors. eta vs tors. theta energy: -70.498 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: 5 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -752.400287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.400287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.400287 (E_RNA) where: Base-Base interactions energy: -495.253 where: short stacking energy: -225.248 Base-Backbone interact. energy: 0.142 local terms energy: -257.289573 where: bonds (distance) C4'-P energy: -47.944 bonds (distance) P-C4' energy: -49.248 flat angles C4'-P-C4' energy: -54.870 flat angles P-C4'-P energy: -36.421 tors. eta vs tors. theta energy: -68.806 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: 6 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -722.621308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.621308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.621308 (E_RNA) where: Base-Base interactions energy: -475.742 where: short stacking energy: -209.426 Base-Backbone interact. energy: -0.997 local terms energy: -245.882074 where: bonds (distance) C4'-P energy: -51.825 bonds (distance) P-C4' energy: -50.246 flat angles C4'-P-C4' energy: -56.782 flat angles P-C4'-P energy: -25.706 tors. eta vs tors. theta energy: -61.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -658.011465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.011465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.011465 (E_RNA) where: Base-Base interactions energy: -424.043 where: short stacking energy: -193.792 Base-Backbone interact. energy: -0.783 local terms energy: -233.185918 where: bonds (distance) C4'-P energy: -46.431 bonds (distance) P-C4' energy: -42.727 flat angles C4'-P-C4' energy: -60.112 flat angles P-C4'-P energy: -32.154 tors. eta vs tors. theta energy: -51.761 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: 7 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -560.637813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.637813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.637813 (E_RNA) where: Base-Base interactions energy: -329.987 where: short stacking energy: -147.673 Base-Backbone interact. energy: -0.623 local terms energy: -230.028312 where: bonds (distance) C4'-P energy: -51.014 bonds (distance) P-C4' energy: -59.393 flat angles C4'-P-C4' energy: -45.241 flat angles P-C4'-P energy: -35.503 tors. eta vs tors. theta energy: -38.878 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: 265 Temperature: 1.250000 Total energy: -485.060161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.060161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.060161 (E_RNA) where: Base-Base interactions energy: -292.912 where: short stacking energy: -145.646 Base-Backbone interact. energy: -0.207 local terms energy: -191.940420 where: bonds (distance) C4'-P energy: -50.659 bonds (distance) P-C4' energy: -43.986 flat angles C4'-P-C4' energy: -47.014 flat angles P-C4'-P energy: -25.745 tors. eta vs tors. theta energy: -24.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -256.784024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.784024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.784024 (E_RNA) where: Base-Base interactions energy: -98.507 where: short stacking energy: -78.612 Base-Backbone interact. energy: -0.455 local terms energy: -157.821261 where: bonds (distance) C4'-P energy: -47.539 bonds (distance) P-C4' energy: -48.063 flat angles C4'-P-C4' energy: -33.179 flat angles P-C4'-P energy: -20.682 tors. eta vs tors. theta energy: -8.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -267.637848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.637848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.637848 (E_RNA) where: Base-Base interactions energy: -118.538 where: short stacking energy: -69.587 Base-Backbone interact. energy: -1.056 local terms energy: -148.043978 where: bonds (distance) C4'-P energy: -31.815 bonds (distance) P-C4' energy: -50.128 flat angles C4'-P-C4' energy: -47.705 flat angles P-C4'-P energy: -24.429 tors. eta vs tors. theta energy: 6.032 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: 1, replica: 3 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -923.164322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.164322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.164322 (E_RNA) where: Base-Base interactions energy: -645.321 where: short stacking energy: -256.370 Base-Backbone interact. energy: 0.048 local terms energy: -277.891062 where: bonds (distance) C4'-P energy: -52.975 bonds (distance) P-C4' energy: -50.912 flat angles C4'-P-C4' energy: -60.284 flat angles P-C4'-P energy: -41.930 tors. eta vs tors. theta energy: -71.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -868.007367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.007367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.007367 (E_RNA) where: Base-Base interactions energy: -597.926 where: short stacking energy: -243.762 Base-Backbone interact. energy: -1.840 local terms energy: -268.241953 where: bonds (distance) C4'-P energy: -55.624 bonds (distance) P-C4' energy: -44.424 flat angles C4'-P-C4' energy: -61.766 flat angles P-C4'-P energy: -34.853 tors. eta vs tors. theta energy: -71.574 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: 9 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -818.658990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.658990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.658990 (E_RNA) where: Base-Base interactions energy: -555.354 where: short stacking energy: -252.367 Base-Backbone interact. energy: -0.297 local terms energy: -263.008020 where: bonds (distance) C4'-P energy: -48.728 bonds (distance) P-C4' energy: -50.116 flat angles C4'-P-C4' energy: -48.614 flat angles P-C4'-P energy: -37.683 tors. eta vs tors. theta energy: -77.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -771.198678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.198678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.198678 (E_RNA) where: Base-Base interactions energy: -522.479 where: short stacking energy: -239.186 Base-Backbone interact. energy: -1.622 local terms energy: -247.097534 where: bonds (distance) C4'-P energy: -48.579 bonds (distance) P-C4' energy: -51.974 flat angles C4'-P-C4' energy: -49.052 flat angles P-C4'-P energy: -26.826 tors. eta vs tors. theta energy: -70.666 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: 6 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -760.315145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.315145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.315145 (E_RNA) where: Base-Base interactions energy: -513.590 where: short stacking energy: -246.409 Base-Backbone interact. energy: -2.581 local terms energy: -244.144035 where: bonds (distance) C4'-P energy: -37.692 bonds (distance) P-C4' energy: -51.516 flat angles C4'-P-C4' energy: -49.435 flat angles P-C4'-P energy: -35.465 tors. eta vs tors. theta energy: -70.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -653.886730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.886730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.886730 (E_RNA) where: Base-Base interactions energy: -433.944 where: short stacking energy: -192.264 Base-Backbone interact. energy: -0.558 local terms energy: -219.385299 where: bonds (distance) C4'-P energy: -51.562 bonds (distance) P-C4' energy: -44.923 flat angles C4'-P-C4' energy: -48.483 flat angles P-C4'-P energy: -31.184 tors. eta vs tors. theta energy: -43.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -484.029221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.029221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.029221 (E_RNA) where: Base-Base interactions energy: -297.787 where: short stacking energy: -135.359 Base-Backbone interact. energy: -0.157 local terms energy: -186.085051 where: bonds (distance) C4'-P energy: -41.870 bonds (distance) P-C4' energy: -44.729 flat angles C4'-P-C4' energy: -40.155 flat angles P-C4'-P energy: -30.707 tors. eta vs tors. theta energy: -28.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -516.611473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.611473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.611473 (E_RNA) where: Base-Base interactions energy: -307.284 where: short stacking energy: -143.667 Base-Backbone interact. energy: -2.151 local terms energy: -207.176295 where: bonds (distance) C4'-P energy: -41.157 bonds (distance) P-C4' energy: -53.043 flat angles C4'-P-C4' energy: -48.909 flat angles P-C4'-P energy: -25.877 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: 9, replica: 4 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -256.511489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.511489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.511489 (E_RNA) where: Base-Base interactions energy: -120.437 where: short stacking energy: -70.988 Base-Backbone interact. energy: -0.056 local terms energy: -136.017988 where: bonds (distance) C4'-P energy: -43.911 bonds (distance) P-C4' energy: -39.990 flat angles C4'-P-C4' energy: -36.357 flat angles P-C4'-P energy: -23.761 tors. eta vs tors. theta energy: 8.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -228.719080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.719080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.719080 (E_RNA) where: Base-Base interactions energy: -74.754 where: short stacking energy: -61.074 Base-Backbone interact. energy: -0.011 local terms energy: -153.954521 where: bonds (distance) C4'-P energy: -44.900 bonds (distance) P-C4' energy: -46.995 flat angles C4'-P-C4' energy: -42.833 flat angles P-C4'-P energy: -23.618 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: 3 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -909.320323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.320323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.320323 (E_RNA) where: Base-Base interactions energy: -636.761 where: short stacking energy: -264.503 Base-Backbone interact. energy: 1.498 local terms energy: -274.057295 where: bonds (distance) C4'-P energy: -45.536 bonds (distance) P-C4' energy: -47.594 flat angles C4'-P-C4' energy: -62.797 flat angles P-C4'-P energy: -43.189 tors. eta vs tors. theta energy: -74.942 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: 2, replica: 8 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -866.933738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.933738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.933738 (E_RNA) where: Base-Base interactions energy: -601.025 where: short stacking energy: -271.616 Base-Backbone interact. energy: -2.118 local terms energy: -263.790783 where: bonds (distance) C4'-P energy: -47.527 bonds (distance) P-C4' energy: -51.073 flat angles C4'-P-C4' energy: -54.735 flat angles P-C4'-P energy: -39.519 tors. eta vs tors. theta energy: -70.936 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: 9 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -809.836258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.836258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.836258 (E_RNA) where: Base-Base interactions energy: -540.490 where: short stacking energy: -248.492 Base-Backbone interact. energy: -1.087 local terms energy: -268.259177 where: bonds (distance) C4'-P energy: -46.724 bonds (distance) P-C4' energy: -53.876 flat angles C4'-P-C4' energy: -54.800 flat angles P-C4'-P energy: -36.871 tors. eta vs tors. theta energy: -75.988 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: 6 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -795.399226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.399226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.399226 (E_RNA) where: Base-Base interactions energy: -536.972 where: short stacking energy: -229.636 Base-Backbone interact. energy: -0.116 local terms energy: -258.311577 where: bonds (distance) C4'-P energy: -53.216 bonds (distance) P-C4' energy: -55.543 flat angles C4'-P-C4' energy: -50.250 flat angles P-C4'-P energy: -33.057 tors. eta vs tors. theta energy: -66.245 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: 267 Temperature: 1.100000 Total energy: -738.552398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.552398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.552398 (E_RNA) where: Base-Base interactions energy: -487.196 where: short stacking energy: -209.892 Base-Backbone interact. energy: 1.090 local terms energy: -252.446296 where: bonds (distance) C4'-P energy: -35.741 bonds (distance) P-C4' energy: -54.278 flat angles C4'-P-C4' energy: -52.929 flat angles P-C4'-P energy: -41.449 tors. eta vs tors. theta energy: -68.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -597.345436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.345436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.345436 (E_RNA) where: Base-Base interactions energy: -408.404 where: short stacking energy: -172.431 Base-Backbone interact. energy: -0.136 local terms energy: -188.805133 where: bonds (distance) C4'-P energy: -40.606 bonds (distance) P-C4' energy: -43.764 flat angles C4'-P-C4' energy: -43.867 flat angles P-C4'-P energy: -29.177 tors. eta vs tors. theta energy: -31.390 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: 267 Temperature: 1.200000 Total energy: -480.401673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.401673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.401673 (E_RNA) where: Base-Base interactions energy: -280.190 where: short stacking energy: -137.749 Base-Backbone interact. energy: -1.250 local terms energy: -198.961356 where: bonds (distance) C4'-P energy: -41.666 bonds (distance) P-C4' energy: -54.447 flat angles C4'-P-C4' energy: -45.159 flat angles P-C4'-P energy: -31.128 tors. eta vs tors. theta energy: -26.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -524.023356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.023356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.023356 (E_RNA) where: Base-Base interactions energy: -343.613 where: short stacking energy: -158.313 Base-Backbone interact. energy: 0.997 local terms energy: -181.408184 where: bonds (distance) C4'-P energy: -41.453 bonds (distance) P-C4' energy: -40.742 flat angles C4'-P-C4' energy: -44.154 flat angles P-C4'-P energy: -23.361 tors. eta vs tors. theta energy: -31.698 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: 4 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -285.123386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.123386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.123386 (E_RNA) where: Base-Base interactions energy: -131.474 where: short stacking energy: -87.719 Base-Backbone interact. energy: 0.957 local terms energy: -154.606731 where: bonds (distance) C4'-P energy: -56.457 bonds (distance) P-C4' energy: -34.840 flat angles C4'-P-C4' energy: -35.224 flat angles P-C4'-P energy: -21.150 tors. eta vs tors. theta energy: -6.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -238.358689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.358689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.358689 (E_RNA) where: Base-Base interactions energy: -93.838 where: short stacking energy: -71.677 Base-Backbone interact. energy: 0.956 local terms energy: -145.476853 where: bonds (distance) C4'-P energy: -39.134 bonds (distance) P-C4' energy: -50.009 flat angles C4'-P-C4' energy: -29.654 flat angles P-C4'-P energy: -31.223 tors. eta vs tors. theta energy: 4.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -900.617414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.617414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.617414 (E_RNA) where: Base-Base interactions energy: -629.259 where: short stacking energy: -264.343 Base-Backbone interact. energy: -2.332 local terms energy: -269.026418 where: bonds (distance) C4'-P energy: -56.105 bonds (distance) P-C4' energy: -47.566 flat angles C4'-P-C4' energy: -50.925 flat angles P-C4'-P energy: -42.006 tors. eta vs tors. theta energy: -72.424 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: 268 Temperature: 0.950000 Total energy: -868.349647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.349647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.349647 (E_RNA) where: Base-Base interactions energy: -611.078 where: short stacking energy: -264.478 Base-Backbone interact. energy: -1.565 local terms energy: -255.706596 where: bonds (distance) C4'-P energy: -48.514 bonds (distance) P-C4' energy: -48.077 flat angles C4'-P-C4' energy: -52.757 flat angles P-C4'-P energy: -36.855 tors. eta vs tors. theta energy: -69.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -786.677936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.677936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.677936 (E_RNA) where: Base-Base interactions energy: -525.201 where: short stacking energy: -223.602 Base-Backbone interact. energy: -1.209 local terms energy: -260.268393 where: bonds (distance) C4'-P energy: -50.549 bonds (distance) P-C4' energy: -52.957 flat angles C4'-P-C4' energy: -53.288 flat angles P-C4'-P energy: -35.869 tors. eta vs tors. theta energy: -67.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -775.375190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.375190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.375190 (E_RNA) where: Base-Base interactions energy: -524.013 where: short stacking energy: -228.229 Base-Backbone interact. energy: 2.355 local terms energy: -253.716730 where: bonds (distance) C4'-P energy: -45.705 bonds (distance) P-C4' energy: -46.752 flat angles C4'-P-C4' energy: -57.089 flat angles P-C4'-P energy: -35.946 tors. eta vs tors. theta energy: -68.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -761.960040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.960040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.960040 (E_RNA) where: Base-Base interactions energy: -519.613 where: short stacking energy: -231.982 Base-Backbone interact. energy: -0.451 local terms energy: -241.895730 where: bonds (distance) C4'-P energy: -42.210 bonds (distance) P-C4' energy: -47.051 flat angles C4'-P-C4' energy: -49.548 flat angles P-C4'-P energy: -38.219 tors. eta vs tors. theta energy: -64.867 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: 1 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -604.209478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.209478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.209478 (E_RNA) where: Base-Base interactions energy: -395.916 where: short stacking energy: -176.739 Base-Backbone interact. energy: -0.979 local terms energy: -207.315254 where: bonds (distance) C4'-P energy: -44.665 bonds (distance) P-C4' energy: -43.637 flat angles C4'-P-C4' energy: -52.282 flat angles P-C4'-P energy: -26.318 tors. eta vs tors. theta energy: -40.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -560.713430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.713430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.713430 (E_RNA) where: Base-Base interactions energy: -358.715 where: short stacking energy: -158.649 Base-Backbone interact. energy: -1.756 local terms energy: -200.243065 where: bonds (distance) C4'-P energy: -52.150 bonds (distance) P-C4' energy: -39.330 flat angles C4'-P-C4' energy: -45.741 flat angles P-C4'-P energy: -28.324 tors. eta vs tors. theta energy: -34.699 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: 10 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -447.899264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.899264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.899264 (E_RNA) where: Base-Base interactions energy: -263.124 where: short stacking energy: -126.295 Base-Backbone interact. energy: 1.375 local terms energy: -186.149349 where: bonds (distance) C4'-P energy: -47.052 bonds (distance) P-C4' energy: -54.737 flat angles C4'-P-C4' energy: -35.204 flat angles P-C4'-P energy: -22.570 tors. eta vs tors. theta energy: -26.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -264.232780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.232780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.232780 (E_RNA) where: Base-Base interactions energy: -113.784 where: short stacking energy: -75.927 Base-Backbone interact. energy: -2.179 local terms energy: -148.268948 where: bonds (distance) C4'-P energy: -49.503 bonds (distance) P-C4' energy: -42.127 flat angles C4'-P-C4' energy: -40.918 flat angles P-C4'-P energy: -22.267 tors. eta vs tors. theta energy: 6.546 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: 4 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -235.740076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.740076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.740076 (E_RNA) where: Base-Base interactions energy: -88.040 where: short stacking energy: -64.857 Base-Backbone interact. energy: -0.929 local terms energy: -146.770939 where: bonds (distance) C4'-P energy: -41.342 bonds (distance) P-C4' energy: -52.757 flat angles C4'-P-C4' energy: -42.490 flat angles P-C4'-P energy: -17.118 tors. eta vs tors. theta energy: 6.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -890.152855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.152855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.152855 (E_RNA) where: Base-Base interactions energy: -628.994 where: short stacking energy: -252.361 Base-Backbone interact. energy: 0.094 local terms energy: -261.252746 where: bonds (distance) C4'-P energy: -54.062 bonds (distance) P-C4' energy: -45.457 flat angles C4'-P-C4' energy: -53.053 flat angles P-C4'-P energy: -39.744 tors. eta vs tors. theta energy: -68.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -869.760710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.760710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.760710 (E_RNA) where: Base-Base interactions energy: -605.900 where: short stacking energy: -261.166 Base-Backbone interact. energy: 1.149 local terms energy: -265.009764 where: bonds (distance) C4'-P energy: -41.980 bonds (distance) P-C4' energy: -57.777 flat angles C4'-P-C4' energy: -59.023 flat angles P-C4'-P energy: -34.738 tors. eta vs tors. theta energy: -71.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -794.006678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.006678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.006678 (E_RNA) where: Base-Base interactions energy: -544.098 where: short stacking energy: -247.573 Base-Backbone interact. energy: -1.947 local terms energy: -247.962013 where: bonds (distance) C4'-P energy: -41.915 bonds (distance) P-C4' energy: -50.778 flat angles C4'-P-C4' energy: -43.839 flat angles P-C4'-P energy: -43.701 tors. eta vs tors. theta energy: -67.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -753.163565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.163565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.163565 (E_RNA) where: Base-Base interactions energy: -503.385 where: short stacking energy: -227.925 Base-Backbone interact. energy: 0.630 local terms energy: -250.407940 where: bonds (distance) C4'-P energy: -45.839 bonds (distance) P-C4' energy: -49.595 flat angles C4'-P-C4' energy: -50.256 flat angles P-C4'-P energy: -39.571 tors. eta vs tors. theta energy: -65.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -772.429448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.429448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.429448 (E_RNA) where: Base-Base interactions energy: -523.192 where: short stacking energy: -222.953 Base-Backbone interact. energy: 0.556 local terms energy: -249.793673 where: bonds (distance) C4'-P energy: -46.510 bonds (distance) P-C4' energy: -52.910 flat angles C4'-P-C4' energy: -49.001 flat angles P-C4'-P energy: -33.553 tors. eta vs tors. theta energy: -67.819 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: 6, replica: 1 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -631.259892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.259892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.259892 (E_RNA) where: Base-Base interactions energy: -419.771 where: short stacking energy: -175.261 Base-Backbone interact. energy: -0.171 local terms energy: -211.318329 where: bonds (distance) C4'-P energy: -30.932 bonds (distance) P-C4' energy: -46.042 flat angles C4'-P-C4' energy: -52.405 flat angles P-C4'-P energy: -30.700 tors. eta vs tors. theta energy: -51.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -535.257566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.257566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.257566 (E_RNA) where: Base-Base interactions energy: -329.030 where: short stacking energy: -154.159 Base-Backbone interact. energy: 1.880 local terms energy: -208.107653 where: bonds (distance) C4'-P energy: -36.028 bonds (distance) P-C4' energy: -51.063 flat angles C4'-P-C4' energy: -50.571 flat angles P-C4'-P energy: -36.194 tors. eta vs tors. theta energy: -34.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -451.528330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.528330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.528330 (E_RNA) where: Base-Base interactions energy: -273.040 where: short stacking energy: -129.052 Base-Backbone interact. energy: -2.842 local terms energy: -175.646259 where: bonds (distance) C4'-P energy: -46.348 bonds (distance) P-C4' energy: -40.761 flat angles C4'-P-C4' energy: -42.766 flat angles P-C4'-P energy: -26.206 tors. eta vs tors. theta energy: -19.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -275.141695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.141695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.141695 (E_RNA) where: Base-Base interactions energy: -106.049 where: short stacking energy: -63.093 Base-Backbone interact. energy: 1.708 local terms energy: -170.801496 where: bonds (distance) C4'-P energy: -45.412 bonds (distance) P-C4' energy: -46.694 flat angles C4'-P-C4' energy: -46.249 flat angles P-C4'-P energy: -31.417 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: 10, replica: 4 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -221.466916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.466916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.466916 (E_RNA) where: Base-Base interactions energy: -75.651 where: short stacking energy: -70.283 Base-Backbone interact. energy: 2.081 local terms energy: -147.896333 where: bonds (distance) C4'-P energy: -41.853 bonds (distance) P-C4' energy: -41.227 flat angles C4'-P-C4' energy: -44.543 flat angles P-C4'-P energy: -22.826 tors. eta vs tors. theta energy: 2.553 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: 3 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -909.547374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.547374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.547374 (E_RNA) where: Base-Base interactions energy: -637.143 where: short stacking energy: -263.501 Base-Backbone interact. energy: 0.572 local terms energy: -272.975820 where: bonds (distance) C4'-P energy: -48.248 bonds (distance) P-C4' energy: -53.548 flat angles C4'-P-C4' energy: -54.823 flat angles P-C4'-P energy: -40.768 tors. eta vs tors. theta energy: -75.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -871.183523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.183523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.183523 (E_RNA) where: Base-Base interactions energy: -605.080 where: short stacking energy: -249.942 Base-Backbone interact. energy: -2.346 local terms energy: -263.756931 where: bonds (distance) C4'-P energy: -40.770 bonds (distance) P-C4' energy: -55.963 flat angles C4'-P-C4' energy: -57.595 flat angles P-C4'-P energy: -38.785 tors. eta vs tors. theta energy: -70.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -811.920183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.920183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.920183 (E_RNA) where: Base-Base interactions energy: -547.961 where: short stacking energy: -243.944 Base-Backbone interact. energy: -0.506 local terms energy: -263.453413 where: bonds (distance) C4'-P energy: -54.961 bonds (distance) P-C4' energy: -47.442 flat angles C4'-P-C4' energy: -49.845 flat angles P-C4'-P energy: -37.123 tors. eta vs tors. theta energy: -74.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -785.154754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.154754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.154754 (E_RNA) where: Base-Base interactions energy: -521.031 where: short stacking energy: -245.932 Base-Backbone interact. energy: -0.664 local terms energy: -263.459900 where: bonds (distance) C4'-P energy: -50.375 bonds (distance) P-C4' energy: -55.412 flat angles C4'-P-C4' energy: -56.423 flat angles P-C4'-P energy: -36.285 tors. eta vs tors. theta energy: -64.965 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: 270 Temperature: 1.100000 Total energy: -754.027037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.027037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.027037 (E_RNA) where: Base-Base interactions energy: -519.033 where: short stacking energy: -231.663 Base-Backbone interact. energy: -0.963 local terms energy: -234.030612 where: bonds (distance) C4'-P energy: -47.631 bonds (distance) P-C4' energy: -40.636 flat angles C4'-P-C4' energy: -46.760 flat angles P-C4'-P energy: -27.916 tors. eta vs tors. theta energy: -71.087 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: 6, replica: 1 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -633.886431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.886431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.886431 (E_RNA) where: Base-Base interactions energy: -423.097 where: short stacking energy: -175.582 Base-Backbone interact. energy: -1.205 local terms energy: -209.583653 where: bonds (distance) C4'-P energy: -43.207 bonds (distance) P-C4' energy: -47.012 flat angles C4'-P-C4' energy: -44.907 flat angles P-C4'-P energy: -25.522 tors. eta vs tors. theta energy: -48.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -551.331491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.331491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.331491 (E_RNA) where: Base-Base interactions energy: -358.042 where: short stacking energy: -150.378 Base-Backbone interact. energy: -0.919 local terms energy: -192.370577 where: bonds (distance) C4'-P energy: -43.649 bonds (distance) P-C4' energy: -53.127 flat angles C4'-P-C4' energy: -44.730 flat angles P-C4'-P energy: -24.265 tors. eta vs tors. theta energy: -26.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -463.274233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.274233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.274233 (E_RNA) where: Base-Base interactions energy: -267.854 where: short stacking energy: -140.254 Base-Backbone interact. energy: 1.556 local terms energy: -196.975800 where: bonds (distance) C4'-P energy: -50.791 bonds (distance) P-C4' energy: -47.072 flat angles C4'-P-C4' energy: -51.443 flat angles P-C4'-P energy: -20.402 tors. eta vs tors. theta energy: -27.268 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: 2 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -289.796857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.796857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.796857 (E_RNA) where: Base-Base interactions energy: -130.348 where: short stacking energy: -90.924 Base-Backbone interact. energy: -1.816 local terms energy: -157.632481 where: bonds (distance) C4'-P energy: -49.510 bonds (distance) P-C4' energy: -43.951 flat angles C4'-P-C4' energy: -31.753 flat angles P-C4'-P energy: -24.872 tors. eta vs tors. theta energy: -7.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -271.448169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.448169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.448169 (E_RNA) where: Base-Base interactions energy: -102.666 where: short stacking energy: -73.717 Base-Backbone interact. energy: -0.368 local terms energy: -168.413612 where: bonds (distance) C4'-P energy: -47.409 bonds (distance) P-C4' energy: -46.856 flat angles C4'-P-C4' energy: -42.163 flat angles P-C4'-P energy: -27.216 tors. eta vs tors. theta energy: -4.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -925.971642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.971642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.971642 (E_RNA) where: Base-Base interactions energy: -652.379 where: short stacking energy: -264.615 Base-Backbone interact. energy: -1.693 local terms energy: -271.900108 where: bonds (distance) C4'-P energy: -50.434 bonds (distance) P-C4' energy: -54.720 flat angles C4'-P-C4' energy: -53.014 flat angles P-C4'-P energy: -40.051 tors. eta vs tors. theta energy: -73.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -852.230939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.230939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.230939 (E_RNA) where: Base-Base interactions energy: -597.476 where: short stacking energy: -239.010 Base-Backbone interact. energy: 0.275 local terms energy: -255.029808 where: bonds (distance) C4'-P energy: -45.436 bonds (distance) P-C4' energy: -46.372 flat angles C4'-P-C4' energy: -57.479 flat angles P-C4'-P energy: -37.563 tors. eta vs tors. theta energy: -68.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -802.733910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.733910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.733910 (E_RNA) where: Base-Base interactions energy: -547.196 where: short stacking energy: -244.181 Base-Backbone interact. energy: -1.041 local terms energy: -254.497450 where: bonds (distance) C4'-P energy: -45.817 bonds (distance) P-C4' energy: -55.191 flat angles C4'-P-C4' energy: -52.024 flat angles P-C4'-P energy: -32.995 tors. eta vs tors. theta energy: -68.471 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: 6 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -777.399594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.399594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.399594 (E_RNA) where: Base-Base interactions energy: -526.236 where: short stacking energy: -229.490 Base-Backbone interact. energy: -0.229 local terms energy: -250.934475 where: bonds (distance) C4'-P energy: -48.545 bonds (distance) P-C4' energy: -53.753 flat angles C4'-P-C4' energy: -53.987 flat angles P-C4'-P energy: -20.122 tors. eta vs tors. theta energy: -74.528 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: 5 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -754.005166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.005166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.005166 (E_RNA) where: Base-Base interactions energy: -522.997 where: short stacking energy: -241.432 Base-Backbone interact. energy: 0.561 local terms energy: -231.568866 where: bonds (distance) C4'-P energy: -44.454 bonds (distance) P-C4' energy: -33.405 flat angles C4'-P-C4' energy: -52.778 flat angles P-C4'-P energy: -40.831 tors. eta vs tors. theta energy: -60.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -653.673999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.673999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.673999 (E_RNA) where: Base-Base interactions energy: -437.442 where: short stacking energy: -195.267 Base-Backbone interact. energy: -0.661 local terms energy: -215.571491 where: bonds (distance) C4'-P energy: -36.756 bonds (distance) P-C4' energy: -46.366 flat angles C4'-P-C4' energy: -50.135 flat angles P-C4'-P energy: -33.101 tors. eta vs tors. theta energy: -49.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -579.319240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.319240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.319240 (E_RNA) where: Base-Base interactions energy: -359.644 where: short stacking energy: -159.528 Base-Backbone interact. energy: -1.044 local terms energy: -218.631084 where: bonds (distance) C4'-P energy: -51.701 bonds (distance) P-C4' energy: -50.656 flat angles C4'-P-C4' energy: -50.401 flat angles P-C4'-P energy: -30.965 tors. eta vs tors. theta energy: -34.908 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: 10 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -446.353877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.353877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.353877 (E_RNA) where: Base-Base interactions energy: -264.900 where: short stacking energy: -137.316 Base-Backbone interact. energy: 0.671 local terms energy: -182.124168 where: bonds (distance) C4'-P energy: -39.322 bonds (distance) P-C4' energy: -41.319 flat angles C4'-P-C4' energy: -51.719 flat angles P-C4'-P energy: -29.337 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: 9, replica: 2 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -332.870077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.870077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.870077 (E_RNA) where: Base-Base interactions energy: -176.598 where: short stacking energy: -93.593 Base-Backbone interact. energy: -1.757 local terms energy: -154.515797 where: bonds (distance) C4'-P energy: -48.297 bonds (distance) P-C4' energy: -42.502 flat angles C4'-P-C4' energy: -35.153 flat angles P-C4'-P energy: -26.746 tors. eta vs tors. theta energy: -1.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -322.895161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.895161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.895161 (E_RNA) where: Base-Base interactions energy: -167.876 where: short stacking energy: -87.678 Base-Backbone interact. energy: -0.604 local terms energy: -154.415202 where: bonds (distance) C4'-P energy: -44.216 bonds (distance) P-C4' energy: -51.838 flat angles C4'-P-C4' energy: -35.256 flat angles P-C4'-P energy: -20.789 tors. eta vs tors. theta energy: -2.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -905.752031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.752031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.752031 (E_RNA) where: Base-Base interactions energy: -637.685 where: short stacking energy: -265.365 Base-Backbone interact. energy: -3.374 local terms energy: -264.692194 where: bonds (distance) C4'-P energy: -49.872 bonds (distance) P-C4' energy: -45.091 flat angles C4'-P-C4' energy: -60.225 flat angles P-C4'-P energy: -39.554 tors. eta vs tors. theta energy: -69.950 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: 8 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -870.052997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.052997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.052997 (E_RNA) where: Base-Base interactions energy: -600.641 where: short stacking energy: -247.233 Base-Backbone interact. energy: 0.054 local terms energy: -269.466006 where: bonds (distance) C4'-P energy: -56.017 bonds (distance) P-C4' energy: -55.283 flat angles C4'-P-C4' energy: -55.238 flat angles P-C4'-P energy: -36.374 tors. eta vs tors. theta energy: -66.553 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: 3, replica: 9 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -811.126498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.126498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.126498 (E_RNA) where: Base-Base interactions energy: -551.086 where: short stacking energy: -224.979 Base-Backbone interact. energy: -0.552 local terms energy: -259.488589 where: bonds (distance) C4'-P energy: -50.947 bonds (distance) P-C4' energy: -46.383 flat angles C4'-P-C4' energy: -55.712 flat angles P-C4'-P energy: -33.129 tors. eta vs tors. theta energy: -73.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -770.998070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.998070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.998070 (E_RNA) where: Base-Base interactions energy: -524.840 where: short stacking energy: -224.924 Base-Backbone interact. energy: -0.733 local terms energy: -245.425430 where: bonds (distance) C4'-P energy: -42.235 bonds (distance) P-C4' energy: -49.689 flat angles C4'-P-C4' energy: -54.424 flat angles P-C4'-P energy: -34.229 tors. eta vs tors. theta energy: -64.849 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: 5 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -759.261827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.261827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.261827 (E_RNA) where: Base-Base interactions energy: -508.199 where: short stacking energy: -223.494 Base-Backbone interact. energy: -0.591 local terms energy: -250.472138 where: bonds (distance) C4'-P energy: -55.848 bonds (distance) P-C4' energy: -41.425 flat angles C4'-P-C4' energy: -48.558 flat angles P-C4'-P energy: -39.673 tors. eta vs tors. theta energy: -64.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -693.902220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.902220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.902220 (E_RNA) where: Base-Base interactions energy: -472.992 where: short stacking energy: -218.814 Base-Backbone interact. energy: -2.219 local terms energy: -218.691043 where: bonds (distance) C4'-P energy: -48.468 bonds (distance) P-C4' energy: -49.295 flat angles C4'-P-C4' energy: -32.161 flat angles P-C4'-P energy: -25.659 tors. eta vs tors. theta energy: -63.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -578.228157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.228157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.228157 (E_RNA) where: Base-Base interactions energy: -392.461 where: short stacking energy: -188.510 Base-Backbone interact. energy: 2.444 local terms energy: -188.210940 where: bonds (distance) C4'-P energy: -46.628 bonds (distance) P-C4' energy: -36.176 flat angles C4'-P-C4' energy: -37.457 flat angles P-C4'-P energy: -30.361 tors. eta vs tors. theta energy: -37.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -445.268929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.268929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.268929 (E_RNA) where: Base-Base interactions energy: -257.359 where: short stacking energy: -132.839 Base-Backbone interact. energy: -1.395 local terms energy: -186.515342 where: bonds (distance) C4'-P energy: -45.758 bonds (distance) P-C4' energy: -42.132 flat angles C4'-P-C4' energy: -48.038 flat angles P-C4'-P energy: -27.007 tors. eta vs tors. theta energy: -23.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -322.590170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.590170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.590170 (E_RNA) where: Base-Base interactions energy: -151.699 where: short stacking energy: -80.929 Base-Backbone interact. energy: -0.873 local terms energy: -170.018713 where: bonds (distance) C4'-P energy: -46.027 bonds (distance) P-C4' energy: -43.671 flat angles C4'-P-C4' energy: -45.050 flat angles P-C4'-P energy: -33.237 tors. eta vs tors. theta energy: -2.034 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: 10, replica: 2 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -342.294167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.294167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.294167 (E_RNA) where: Base-Base interactions energy: -180.155 where: short stacking energy: -93.814 Base-Backbone interact. energy: -1.615 local terms energy: -160.524521 where: bonds (distance) C4'-P energy: -52.890 bonds (distance) P-C4' energy: -43.200 flat angles C4'-P-C4' energy: -35.228 flat angles P-C4'-P energy: -16.567 tors. eta vs tors. theta energy: -12.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -914.707504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.707504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.707504 (E_RNA) where: Base-Base interactions energy: -633.558 where: short stacking energy: -253.200 Base-Backbone interact. energy: -2.617 local terms energy: -278.532039 where: bonds (distance) C4'-P energy: -56.854 bonds (distance) P-C4' energy: -52.287 flat angles C4'-P-C4' energy: -57.652 flat angles P-C4'-P energy: -37.660 tors. eta vs tors. theta energy: -74.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -876.380006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.380006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.380006 (E_RNA) where: Base-Base interactions energy: -601.593 where: short stacking energy: -272.179 Base-Backbone interact. energy: -1.403 local terms energy: -273.383381 where: bonds (distance) C4'-P energy: -49.301 bonds (distance) P-C4' energy: -53.636 flat angles C4'-P-C4' energy: -52.179 flat angles P-C4'-P energy: -40.756 tors. eta vs tors. theta energy: -77.511 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: 9 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -787.728188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.728188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.728188 (E_RNA) where: Base-Base interactions energy: -532.923 where: short stacking energy: -248.626 Base-Backbone interact. energy: -1.188 local terms energy: -253.616547 where: bonds (distance) C4'-P energy: -49.212 bonds (distance) P-C4' energy: -47.168 flat angles C4'-P-C4' energy: -55.547 flat angles P-C4'-P energy: -27.315 tors. eta vs tors. theta energy: -74.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -753.331944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.331944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.331944 (E_RNA) where: Base-Base interactions energy: -502.647 where: short stacking energy: -223.307 Base-Backbone interact. energy: -0.858 local terms energy: -249.827130 where: bonds (distance) C4'-P energy: -48.156 bonds (distance) P-C4' energy: -48.060 flat angles C4'-P-C4' energy: -57.219 flat angles P-C4'-P energy: -31.787 tors. eta vs tors. theta energy: -64.605 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: 5 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -717.328578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.328578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.328578 (E_RNA) where: Base-Base interactions energy: -475.432 where: short stacking energy: -231.511 Base-Backbone interact. energy: -0.359 local terms energy: -241.537852 where: bonds (distance) C4'-P energy: -37.353 bonds (distance) P-C4' energy: -45.524 flat angles C4'-P-C4' energy: -48.352 flat angles P-C4'-P energy: -39.072 tors. eta vs tors. theta energy: -71.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -718.331700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.331700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.331700 (E_RNA) where: Base-Base interactions energy: -467.503 where: short stacking energy: -218.117 Base-Backbone interact. energy: 0.133 local terms energy: -250.961765 where: bonds (distance) C4'-P energy: -47.376 bonds (distance) P-C4' energy: -47.311 flat angles C4'-P-C4' energy: -59.231 flat angles P-C4'-P energy: -33.041 tors. eta vs tors. theta energy: -64.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -583.188642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.188642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.188642 (E_RNA) where: Base-Base interactions energy: -379.655 where: short stacking energy: -176.834 Base-Backbone interact. energy: -0.621 local terms energy: -202.912973 where: bonds (distance) C4'-P energy: -40.762 bonds (distance) P-C4' energy: -48.274 flat angles C4'-P-C4' energy: -45.381 flat angles P-C4'-P energy: -26.407 tors. eta vs tors. theta energy: -42.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -355.338614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.338614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.338614 (E_RNA) where: Base-Base interactions energy: -179.353 where: short stacking energy: -106.324 Base-Backbone interact. energy: -1.031 local terms energy: -174.954657 where: bonds (distance) C4'-P energy: -51.235 bonds (distance) P-C4' energy: -46.647 flat angles C4'-P-C4' energy: -31.282 flat angles P-C4'-P energy: -27.453 tors. eta vs tors. theta energy: -18.337 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: 10 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -398.126571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.126571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.126571 (E_RNA) where: Base-Base interactions energy: -229.478 where: short stacking energy: -118.129 Base-Backbone interact. energy: -2.317 local terms energy: -166.331714 where: bonds (distance) C4'-P energy: -37.668 bonds (distance) P-C4' energy: -46.545 flat angles C4'-P-C4' energy: -43.630 flat angles P-C4'-P energy: -27.846 tors. eta vs tors. theta energy: -10.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -225.932528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.932528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.932528 (E_RNA) where: Base-Base interactions energy: -87.199 where: short stacking energy: -77.183 Base-Backbone interact. energy: -1.123 local terms energy: -137.610648 where: bonds (distance) C4'-P energy: -42.131 bonds (distance) P-C4' energy: -38.798 flat angles C4'-P-C4' energy: -40.736 flat angles P-C4'-P energy: -11.945 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: 3 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -901.160425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.160425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.160425 (E_RNA) where: Base-Base interactions energy: -624.065 where: short stacking energy: -255.560 Base-Backbone interact. energy: -1.233 local terms energy: -275.861862 where: bonds (distance) C4'-P energy: -50.729 bonds (distance) P-C4' energy: -54.280 flat angles C4'-P-C4' energy: -63.620 flat angles P-C4'-P energy: -33.489 tors. eta vs tors. theta energy: -73.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -879.353216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.353216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.353216 (E_RNA) where: Base-Base interactions energy: -620.796 where: short stacking energy: -277.730 Base-Backbone interact. energy: -1.510 local terms energy: -257.047132 where: bonds (distance) C4'-P energy: -37.404 bonds (distance) P-C4' energy: -54.363 flat angles C4'-P-C4' energy: -56.177 flat angles P-C4'-P energy: -35.331 tors. eta vs tors. theta energy: -73.771 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: 9 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -801.664285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.664285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.664285 (E_RNA) where: Base-Base interactions energy: -520.404 where: short stacking energy: -239.188 Base-Backbone interact. energy: -3.282 local terms energy: -277.978851 where: bonds (distance) C4'-P energy: -51.977 bonds (distance) P-C4' energy: -52.519 flat angles C4'-P-C4' energy: -56.318 flat angles P-C4'-P energy: -39.910 tors. eta vs tors. theta energy: -77.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -786.012555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.012555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.012555 (E_RNA) where: Base-Base interactions energy: -524.709 where: short stacking energy: -230.417 Base-Backbone interact. energy: -0.580 local terms energy: -260.723818 where: bonds (distance) C4'-P energy: -49.731 bonds (distance) P-C4' energy: -43.457 flat angles C4'-P-C4' energy: -59.343 flat angles P-C4'-P energy: -39.668 tors. eta vs tors. theta energy: -68.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -745.943414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.943414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.943414 (E_RNA) where: Base-Base interactions energy: -503.283 where: short stacking energy: -231.458 Base-Backbone interact. energy: -0.013 local terms energy: -242.647074 where: bonds (distance) C4'-P energy: -50.082 bonds (distance) P-C4' energy: -43.594 flat angles C4'-P-C4' energy: -52.568 flat angles P-C4'-P energy: -34.742 tors. eta vs tors. theta energy: -61.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -694.155825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.155825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.155825 (E_RNA) where: Base-Base interactions energy: -463.616 where: short stacking energy: -207.857 Base-Backbone interact. energy: -0.622 local terms energy: -229.917735 where: bonds (distance) C4'-P energy: -43.613 bonds (distance) P-C4' energy: -45.866 flat angles C4'-P-C4' energy: -50.984 flat angles P-C4'-P energy: -32.690 tors. eta vs tors. theta energy: -56.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -544.668625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.668625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.668625 (E_RNA) where: Base-Base interactions energy: -338.006 where: short stacking energy: -157.222 Base-Backbone interact. energy: 2.235 local terms energy: -208.898042 where: bonds (distance) C4'-P energy: -49.614 bonds (distance) P-C4' energy: -49.566 flat angles C4'-P-C4' energy: -45.902 flat angles P-C4'-P energy: -30.413 tors. eta vs tors. theta energy: -33.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -398.711338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.711338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.711338 (E_RNA) where: Base-Base interactions energy: -219.156 where: short stacking energy: -112.562 Base-Backbone interact. energy: 0.448 local terms energy: -180.002977 where: bonds (distance) C4'-P energy: -39.412 bonds (distance) P-C4' energy: -46.532 flat angles C4'-P-C4' energy: -55.301 flat angles P-C4'-P energy: -22.956 tors. eta vs tors. theta energy: -15.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -432.787661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.787661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.787661 (E_RNA) where: Base-Base interactions energy: -240.866 where: short stacking energy: -119.692 Base-Backbone interact. energy: -1.220 local terms energy: -190.701746 where: bonds (distance) C4'-P energy: -49.211 bonds (distance) P-C4' energy: -47.230 flat angles C4'-P-C4' energy: -30.680 flat angles P-C4'-P energy: -32.025 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: 10, replica: 2 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -218.705968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.705968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.705968 (E_RNA) where: Base-Base interactions energy: -79.387 where: short stacking energy: -53.866 Base-Backbone interact. energy: -1.001 local terms energy: -138.317837 where: bonds (distance) C4'-P energy: -48.406 bonds (distance) P-C4' energy: -40.074 flat angles C4'-P-C4' energy: -47.521 flat angles P-C4'-P energy: -9.332 tors. eta vs tors. theta energy: 7.016 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: 3 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -895.954676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.954676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.954676 (E_RNA) where: Base-Base interactions energy: -633.768 where: short stacking energy: -252.480 Base-Backbone interact. energy: -0.463 local terms energy: -261.723660 where: bonds (distance) C4'-P energy: -51.188 bonds (distance) P-C4' energy: -48.984 flat angles C4'-P-C4' energy: -54.693 flat angles P-C4'-P energy: -38.095 tors. eta vs tors. theta energy: -68.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -860.056852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.056852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.056852 (E_RNA) where: Base-Base interactions energy: -605.568 where: short stacking energy: -262.414 Base-Backbone interact. energy: 1.663 local terms energy: -256.151467 where: bonds (distance) C4'-P energy: -33.474 bonds (distance) P-C4' energy: -58.261 flat angles C4'-P-C4' energy: -56.963 flat angles P-C4'-P energy: -33.270 tors. eta vs tors. theta energy: -74.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -806.519298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.519298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.519298 (E_RNA) where: Base-Base interactions energy: -542.144 where: short stacking energy: -267.765 Base-Backbone interact. energy: -0.167 local terms energy: -264.208033 where: bonds (distance) C4'-P energy: -45.291 bonds (distance) P-C4' energy: -52.910 flat angles C4'-P-C4' energy: -53.699 flat angles P-C4'-P energy: -30.248 tors. eta vs tors. theta energy: -82.059 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: 6 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -782.466234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.466234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.466234 (E_RNA) where: Base-Base interactions energy: -539.354 where: short stacking energy: -232.237 Base-Backbone interact. energy: -1.939 local terms energy: -241.172881 where: bonds (distance) C4'-P energy: -40.419 bonds (distance) P-C4' energy: -45.206 flat angles C4'-P-C4' energy: -55.344 flat angles P-C4'-P energy: -33.457 tors. eta vs tors. theta energy: -66.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -728.950492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.950492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.950492 (E_RNA) where: Base-Base interactions energy: -485.510 where: short stacking energy: -214.278 Base-Backbone interact. energy: 0.281 local terms energy: -243.721328 where: bonds (distance) C4'-P energy: -44.914 bonds (distance) P-C4' energy: -47.090 flat angles C4'-P-C4' energy: -54.688 flat angles P-C4'-P energy: -37.984 tors. eta vs tors. theta energy: -59.046 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: 5 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -712.658113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.658113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.658113 (E_RNA) where: Base-Base interactions energy: -480.652 where: short stacking energy: -210.877 Base-Backbone interact. energy: -0.656 local terms energy: -231.350043 where: bonds (distance) C4'-P energy: -45.597 bonds (distance) P-C4' energy: -37.214 flat angles C4'-P-C4' energy: -62.785 flat angles P-C4'-P energy: -27.974 tors. eta vs tors. theta energy: -57.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -549.654513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.654513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.654513 (E_RNA) where: Base-Base interactions energy: -370.930 where: short stacking energy: -172.096 Base-Backbone interact. energy: -0.921 local terms energy: -177.802854 where: bonds (distance) C4'-P energy: -32.117 bonds (distance) P-C4' energy: -49.171 flat angles C4'-P-C4' energy: -35.915 flat angles P-C4'-P energy: -29.835 tors. eta vs tors. theta energy: -30.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -421.522945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.522945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.522945 (E_RNA) where: Base-Base interactions energy: -246.738 where: short stacking energy: -115.023 Base-Backbone interact. energy: -1.127 local terms energy: -173.658586 where: bonds (distance) C4'-P energy: -40.431 bonds (distance) P-C4' energy: -41.580 flat angles C4'-P-C4' energy: -50.890 flat angles P-C4'-P energy: -23.585 tors. eta vs tors. theta energy: -17.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -349.380532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.380532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.380532 (E_RNA) where: Base-Base interactions energy: -170.054 where: short stacking energy: -105.037 Base-Backbone interact. energy: -0.713 local terms energy: -178.613826 where: bonds (distance) C4'-P energy: -43.684 bonds (distance) P-C4' energy: -47.661 flat angles C4'-P-C4' energy: -43.460 flat angles P-C4'-P energy: -22.615 tors. eta vs tors. theta energy: -21.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -212.571951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.571951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.571951 (E_RNA) where: Base-Base interactions energy: -62.335 where: short stacking energy: -48.021 Base-Backbone interact. energy: -0.182 local terms energy: -150.055299 where: bonds (distance) C4'-P energy: -41.039 bonds (distance) P-C4' energy: -46.207 flat angles C4'-P-C4' energy: -42.943 flat angles P-C4'-P energy: -24.720 tors. eta vs tors. theta energy: 4.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -897.614071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.614071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.614071 (E_RNA) where: Base-Base interactions energy: -633.039 where: short stacking energy: -256.991 Base-Backbone interact. energy: -0.910 local terms energy: -263.665017 where: bonds (distance) C4'-P energy: -47.280 bonds (distance) P-C4' energy: -51.009 flat angles C4'-P-C4' energy: -51.398 flat angles P-C4'-P energy: -44.865 tors. eta vs tors. theta energy: -69.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -864.726376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.726376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.726376 (E_RNA) where: Base-Base interactions energy: -602.589 where: short stacking energy: -263.283 Base-Backbone interact. energy: -0.733 local terms energy: -261.404520 where: bonds (distance) C4'-P energy: -51.014 bonds (distance) P-C4' energy: -49.846 flat angles C4'-P-C4' energy: -56.655 flat angles P-C4'-P energy: -30.886 tors. eta vs tors. theta energy: -73.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -822.000584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.000584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.000584 (E_RNA) where: Base-Base interactions energy: -554.388 where: short stacking energy: -268.263 Base-Backbone interact. energy: -2.157 local terms energy: -265.455400 where: bonds (distance) C4'-P energy: -45.374 bonds (distance) P-C4' energy: -52.266 flat angles C4'-P-C4' energy: -59.354 flat angles P-C4'-P energy: -34.508 tors. eta vs tors. theta energy: -73.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -768.351272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.351272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.351272 (E_RNA) where: Base-Base interactions energy: -521.091 where: short stacking energy: -232.800 Base-Backbone interact. energy: -0.297 local terms energy: -246.962991 where: bonds (distance) C4'-P energy: -52.958 bonds (distance) P-C4' energy: -36.625 flat angles C4'-P-C4' energy: -53.751 flat angles P-C4'-P energy: -33.217 tors. eta vs tors. theta energy: -70.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -719.384404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.384404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.384404 (E_RNA) where: Base-Base interactions energy: -470.580 where: short stacking energy: -220.983 Base-Backbone interact. energy: -0.841 local terms energy: -247.962769 where: bonds (distance) C4'-P energy: -45.638 bonds (distance) P-C4' energy: -38.104 flat angles C4'-P-C4' energy: -60.619 flat angles P-C4'-P energy: -38.314 tors. eta vs tors. theta energy: -65.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -706.461476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.461476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.461476 (E_RNA) where: Base-Base interactions energy: -482.959 where: short stacking energy: -205.147 Base-Backbone interact. energy: -0.625 local terms energy: -222.877287 where: bonds (distance) C4'-P energy: -43.099 bonds (distance) P-C4' energy: -40.117 flat angles C4'-P-C4' energy: -55.696 flat angles P-C4'-P energy: -38.075 tors. eta vs tors. theta energy: -45.890 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: 276 Temperature: 1.200000 Total energy: -544.744114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.744114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.744114 (E_RNA) where: Base-Base interactions energy: -354.187 where: short stacking energy: -164.495 Base-Backbone interact. energy: -0.319 local terms energy: -190.238578 where: bonds (distance) C4'-P energy: -38.566 bonds (distance) P-C4' energy: -43.193 flat angles C4'-P-C4' energy: -46.123 flat angles P-C4'-P energy: -22.662 tors. eta vs tors. theta energy: -39.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -416.125172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.125172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.125172 (E_RNA) where: Base-Base interactions energy: -250.209 where: short stacking energy: -127.117 Base-Backbone interact. energy: 0.013 local terms energy: -165.928681 where: bonds (distance) C4'-P energy: -28.759 bonds (distance) P-C4' energy: -44.557 flat angles C4'-P-C4' energy: -49.657 flat angles P-C4'-P energy: -21.383 tors. eta vs tors. theta energy: -21.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -387.466730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.466730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.466730 (E_RNA) where: Base-Base interactions energy: -200.038 where: short stacking energy: -101.739 Base-Backbone interact. energy: 1.056 local terms energy: -188.484814 where: bonds (distance) C4'-P energy: -47.525 bonds (distance) P-C4' energy: -48.919 flat angles C4'-P-C4' energy: -43.921 flat angles P-C4'-P energy: -30.518 tors. eta vs tors. theta energy: -17.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -225.347846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.347846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.347846 (E_RNA) where: Base-Base interactions energy: -66.685 where: short stacking energy: -61.946 Base-Backbone interact. energy: -1.192 local terms energy: -157.470758 where: bonds (distance) C4'-P energy: -37.724 bonds (distance) P-C4' energy: -53.224 flat angles C4'-P-C4' energy: -42.352 flat angles P-C4'-P energy: -30.995 tors. eta vs tors. theta energy: 6.825 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: 1, replica: 3 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -908.447650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.447650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.447650 (E_RNA) where: Base-Base interactions energy: -623.601 where: short stacking energy: -249.872 Base-Backbone interact. energy: -1.847 local terms energy: -282.999257 where: bonds (distance) C4'-P energy: -54.821 bonds (distance) P-C4' energy: -55.651 flat angles C4'-P-C4' energy: -61.982 flat angles P-C4'-P energy: -36.121 tors. eta vs tors. theta energy: -74.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -871.907467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.907467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.907467 (E_RNA) where: Base-Base interactions energy: -612.041 where: short stacking energy: -254.490 Base-Backbone interact. energy: -0.543 local terms energy: -259.323026 where: bonds (distance) C4'-P energy: -51.576 bonds (distance) P-C4' energy: -48.458 flat angles C4'-P-C4' energy: -51.128 flat angles P-C4'-P energy: -33.908 tors. eta vs tors. theta energy: -74.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -819.403258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.403258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.403258 (E_RNA) where: Base-Base interactions energy: -546.388 where: short stacking energy: -256.596 Base-Backbone interact. energy: -1.676 local terms energy: -271.338839 where: bonds (distance) C4'-P energy: -47.736 bonds (distance) P-C4' energy: -53.061 flat angles C4'-P-C4' energy: -54.009 flat angles P-C4'-P energy: -39.180 tors. eta vs tors. theta energy: -77.353 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: 4, replica: 5 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -740.828852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.828852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.828852 (E_RNA) where: Base-Base interactions energy: -486.088 where: short stacking energy: -232.096 Base-Backbone interact. energy: -0.524 local terms energy: -254.217340 where: bonds (distance) C4'-P energy: -53.429 bonds (distance) P-C4' energy: -38.060 flat angles C4'-P-C4' energy: -53.609 flat angles P-C4'-P energy: -31.328 tors. eta vs tors. theta energy: -77.791 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: 6 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -739.389356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.389356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.389356 (E_RNA) where: Base-Base interactions energy: -484.986 where: short stacking energy: -204.627 Base-Backbone interact. energy: 1.649 local terms energy: -256.052623 where: bonds (distance) C4'-P energy: -53.272 bonds (distance) P-C4' energy: -50.615 flat angles C4'-P-C4' energy: -47.248 flat angles P-C4'-P energy: -43.560 tors. eta vs tors. theta energy: -61.357 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: 1 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -708.396209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.396209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.396209 (E_RNA) where: Base-Base interactions energy: -477.123 where: short stacking energy: -217.201 Base-Backbone interact. energy: 1.150 local terms energy: -232.423758 where: bonds (distance) C4'-P energy: -40.776 bonds (distance) P-C4' energy: -48.833 flat angles C4'-P-C4' energy: -49.042 flat angles P-C4'-P energy: -40.065 tors. eta vs tors. theta energy: -53.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -548.611450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.611450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.611450 (E_RNA) where: Base-Base interactions energy: -342.955 where: short stacking energy: -159.884 Base-Backbone interact. energy: 0.393 local terms energy: -206.048911 where: bonds (distance) C4'-P energy: -41.495 bonds (distance) P-C4' energy: -46.448 flat angles C4'-P-C4' energy: -45.875 flat angles P-C4'-P energy: -30.493 tors. eta vs tors. theta energy: -41.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -431.547308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.547308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.547308 (E_RNA) where: Base-Base interactions energy: -252.328 where: short stacking energy: -117.859 Base-Backbone interact. energy: 0.715 local terms energy: -179.934107 where: bonds (distance) C4'-P energy: -49.987 bonds (distance) P-C4' energy: -40.175 flat angles C4'-P-C4' energy: -33.424 flat angles P-C4'-P energy: -28.670 tors. eta vs tors. theta energy: -27.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -342.211529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.211529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.211529 (E_RNA) where: Base-Base interactions energy: -192.332 where: short stacking energy: -118.177 Base-Backbone interact. energy: -0.751 local terms energy: -149.128980 where: bonds (distance) C4'-P energy: -45.883 bonds (distance) P-C4' energy: -32.837 flat angles C4'-P-C4' energy: -44.028 flat angles P-C4'-P energy: -19.408 tors. eta vs tors. theta energy: -6.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -210.653469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.653469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.653469 (E_RNA) where: Base-Base interactions energy: -76.391 where: short stacking energy: -57.755 Base-Backbone interact. energy: -0.011 local terms energy: -134.250889 where: bonds (distance) C4'-P energy: -42.364 bonds (distance) P-C4' energy: -34.428 flat angles C4'-P-C4' energy: -41.362 flat angles P-C4'-P energy: -23.130 tors. eta vs tors. theta energy: 7.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -896.469547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.469547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.469547 (E_RNA) where: Base-Base interactions energy: -626.102 where: short stacking energy: -256.646 Base-Backbone interact. energy: 0.418 local terms energy: -270.785614 where: bonds (distance) C4'-P energy: -52.276 bonds (distance) P-C4' energy: -45.103 flat angles C4'-P-C4' energy: -61.524 flat angles P-C4'-P energy: -44.065 tors. eta vs tors. theta energy: -67.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -862.501757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.501757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.501757 (E_RNA) where: Base-Base interactions energy: -595.464 where: short stacking energy: -257.390 Base-Backbone interact. energy: -2.577 local terms energy: -264.460098 where: bonds (distance) C4'-P energy: -49.458 bonds (distance) P-C4' energy: -52.302 flat angles C4'-P-C4' energy: -53.712 flat angles P-C4'-P energy: -38.189 tors. eta vs tors. theta energy: -70.798 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: 5 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -768.149718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.149718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.149718 (E_RNA) where: Base-Base interactions energy: -503.041 where: short stacking energy: -231.040 Base-Backbone interact. energy: -0.984 local terms energy: -264.124267 where: bonds (distance) C4'-P energy: -50.378 bonds (distance) P-C4' energy: -48.366 flat angles C4'-P-C4' energy: -52.286 flat angles P-C4'-P energy: -39.752 tors. eta vs tors. theta energy: -73.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -785.410869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.410869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.410869 (E_RNA) where: Base-Base interactions energy: -535.699 where: short stacking energy: -242.073 Base-Backbone interact. energy: -0.451 local terms energy: -249.261136 where: bonds (distance) C4'-P energy: -46.007 bonds (distance) P-C4' energy: -35.723 flat angles C4'-P-C4' energy: -56.991 flat angles P-C4'-P energy: -37.685 tors. eta vs tors. theta energy: -72.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -717.961862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.961862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.961862 (E_RNA) where: Base-Base interactions energy: -484.462 where: short stacking energy: -199.560 Base-Backbone interact. energy: -1.176 local terms energy: -232.324695 where: bonds (distance) C4'-P energy: -46.137 bonds (distance) P-C4' energy: -47.662 flat angles C4'-P-C4' energy: -48.237 flat angles P-C4'-P energy: -34.965 tors. eta vs tors. theta energy: -55.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -700.433652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.433652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.433652 (E_RNA) where: Base-Base interactions energy: -476.043 where: short stacking energy: -202.953 Base-Backbone interact. energy: -1.613 local terms energy: -222.778350 where: bonds (distance) C4'-P energy: -44.666 bonds (distance) P-C4' energy: -37.864 flat angles C4'-P-C4' energy: -53.379 flat angles P-C4'-P energy: -28.901 tors. eta vs tors. theta energy: -57.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -527.132881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.132881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.132881 (E_RNA) where: Base-Base interactions energy: -324.300 where: short stacking energy: -148.423 Base-Backbone interact. energy: -0.026 local terms energy: -202.807418 where: bonds (distance) C4'-P energy: -51.219 bonds (distance) P-C4' energy: -48.756 flat angles C4'-P-C4' energy: -49.848 flat angles P-C4'-P energy: -17.638 tors. eta vs tors. theta energy: -35.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -450.714068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.714068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.714068 (E_RNA) where: Base-Base interactions energy: -265.135 where: short stacking energy: -132.941 Base-Backbone interact. energy: -1.901 local terms energy: -183.678246 where: bonds (distance) C4'-P energy: -43.006 bonds (distance) P-C4' energy: -40.882 flat angles C4'-P-C4' energy: -51.866 flat angles P-C4'-P energy: -24.223 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: 9, replica: 4 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -329.510152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.510152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.510152 (E_RNA) where: Base-Base interactions energy: -172.690 where: short stacking energy: -85.736 Base-Backbone interact. energy: -0.291 local terms energy: -156.529820 where: bonds (distance) C4'-P energy: -44.230 bonds (distance) P-C4' energy: -52.255 flat angles C4'-P-C4' energy: -30.476 flat angles P-C4'-P energy: -21.151 tors. eta vs tors. theta energy: -8.417 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: 2 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -223.279405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.279405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.279405 (E_RNA) where: Base-Base interactions energy: -70.180 where: short stacking energy: -64.701 Base-Backbone interact. energy: 5.466 local terms energy: -158.565286 where: bonds (distance) C4'-P energy: -36.196 bonds (distance) P-C4' energy: -55.639 flat angles C4'-P-C4' energy: -38.676 flat angles P-C4'-P energy: -31.253 tors. eta vs tors. theta energy: 3.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -898.428622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.428622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.428622 (E_RNA) where: Base-Base interactions energy: -644.154 where: short stacking energy: -268.911 Base-Backbone interact. energy: -2.363 local terms energy: -251.911699 where: bonds (distance) C4'-P energy: -49.933 bonds (distance) P-C4' energy: -45.073 flat angles C4'-P-C4' energy: -53.294 flat angles P-C4'-P energy: -34.979 tors. eta vs tors. theta energy: -68.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -877.999837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.999837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.999837 (E_RNA) where: Base-Base interactions energy: -605.154 where: short stacking energy: -272.119 Base-Backbone interact. energy: -0.711 local terms energy: -272.134216 where: bonds (distance) C4'-P energy: -54.396 bonds (distance) P-C4' energy: -49.156 flat angles C4'-P-C4' energy: -55.492 flat angles P-C4'-P energy: -39.560 tors. eta vs tors. theta energy: -73.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -781.558020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.558020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.558020 (E_RNA) where: Base-Base interactions energy: -532.518 where: short stacking energy: -242.076 Base-Backbone interact. energy: -1.876 local terms energy: -247.164808 where: bonds (distance) C4'-P energy: -50.899 bonds (distance) P-C4' energy: -42.210 flat angles C4'-P-C4' energy: -52.986 flat angles P-C4'-P energy: -32.056 tors. eta vs tors. theta energy: -69.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -793.983227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.983227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.983227 (E_RNA) where: Base-Base interactions energy: -538.896 where: short stacking energy: -253.340 Base-Backbone interact. energy: -0.669 local terms energy: -254.417827 where: bonds (distance) C4'-P energy: -42.934 bonds (distance) P-C4' energy: -39.534 flat angles C4'-P-C4' energy: -57.074 flat angles P-C4'-P energy: -35.945 tors. eta vs tors. theta energy: -78.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -739.322384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.322384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.322384 (E_RNA) where: Base-Base interactions energy: -483.730 where: short stacking energy: -199.425 Base-Backbone interact. energy: 0.610 local terms energy: -256.202381 where: bonds (distance) C4'-P energy: -48.162 bonds (distance) P-C4' energy: -55.620 flat angles C4'-P-C4' energy: -54.057 flat angles P-C4'-P energy: -35.660 tors. eta vs tors. theta energy: -62.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -708.122792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.122792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.122792 (E_RNA) where: Base-Base interactions energy: -476.123 where: short stacking energy: -202.938 Base-Backbone interact. energy: -0.172 local terms energy: -231.827746 where: bonds (distance) C4'-P energy: -41.019 bonds (distance) P-C4' energy: -42.444 flat angles C4'-P-C4' energy: -57.818 flat angles P-C4'-P energy: -37.980 tors. eta vs tors. theta energy: -52.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -554.161682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.161682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.161682 (E_RNA) where: Base-Base interactions energy: -339.771 where: short stacking energy: -158.183 Base-Backbone interact. energy: -0.669 local terms energy: -213.721906 where: bonds (distance) C4'-P energy: -48.923 bonds (distance) P-C4' energy: -47.730 flat angles C4'-P-C4' energy: -45.433 flat angles P-C4'-P energy: -38.962 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: 8, replica: 10 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -439.085417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.085417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.085417 (E_RNA) where: Base-Base interactions energy: -253.115 where: short stacking energy: -131.895 Base-Backbone interact. energy: -0.890 local terms energy: -185.079922 where: bonds (distance) C4'-P energy: -39.885 bonds (distance) P-C4' energy: -36.587 flat angles C4'-P-C4' energy: -53.113 flat angles P-C4'-P energy: -31.281 tors. eta vs tors. theta energy: -24.214 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: 4 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -366.395956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.395956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.395956 (E_RNA) where: Base-Base interactions energy: -191.504 where: short stacking energy: -107.561 Base-Backbone interact. energy: 0.812 local terms energy: -175.704626 where: bonds (distance) C4'-P energy: -49.901 bonds (distance) P-C4' energy: -41.702 flat angles C4'-P-C4' energy: -39.626 flat angles P-C4'-P energy: -32.620 tors. eta vs tors. theta energy: -11.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -206.556774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.556774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.556774 (E_RNA) where: Base-Base interactions energy: -70.792 where: short stacking energy: -50.486 Base-Backbone interact. energy: -0.401 local terms energy: -135.363734 where: bonds (distance) C4'-P energy: -49.763 bonds (distance) P-C4' energy: -44.022 flat angles C4'-P-C4' energy: -33.479 flat angles P-C4'-P energy: -26.145 tors. eta vs tors. theta energy: 18.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -910.611089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.611089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.611089 (E_RNA) where: Base-Base interactions energy: -652.404 where: short stacking energy: -271.020 Base-Backbone interact. energy: -0.048 local terms energy: -258.159510 where: bonds (distance) C4'-P energy: -49.207 bonds (distance) P-C4' energy: -51.338 flat angles C4'-P-C4' energy: -48.881 flat angles P-C4'-P energy: -36.513 tors. eta vs tors. theta energy: -72.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -892.938669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.938669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.938669 (E_RNA) where: Base-Base interactions energy: -613.738 where: short stacking energy: -268.636 Base-Backbone interact. energy: -0.792 local terms energy: -278.409256 where: bonds (distance) C4'-P energy: -53.768 bonds (distance) P-C4' energy: -51.506 flat angles C4'-P-C4' energy: -59.700 flat angles P-C4'-P energy: -35.714 tors. eta vs tors. theta energy: -77.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -788.421396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.421396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.421396 (E_RNA) where: Base-Base interactions energy: -525.718 where: short stacking energy: -232.196 Base-Backbone interact. energy: -1.008 local terms energy: -261.695869 where: bonds (distance) C4'-P energy: -37.537 bonds (distance) P-C4' energy: -53.114 flat angles C4'-P-C4' energy: -58.116 flat angles P-C4'-P energy: -44.656 tors. eta vs tors. theta energy: -68.274 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: 5 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -773.668361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.668361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.668361 (E_RNA) where: Base-Base interactions energy: -535.528 where: short stacking energy: -253.722 Base-Backbone interact. energy: 0.385 local terms energy: -238.525744 where: bonds (distance) C4'-P energy: -53.239 bonds (distance) P-C4' energy: -43.662 flat angles C4'-P-C4' energy: -48.657 flat angles P-C4'-P energy: -22.662 tors. eta vs tors. theta energy: -70.306 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: 6 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -748.894282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.894282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.894282 (E_RNA) where: Base-Base interactions energy: -499.628 where: short stacking energy: -230.421 Base-Backbone interact. energy: -0.889 local terms energy: -248.377221 where: bonds (distance) C4'-P energy: -46.276 bonds (distance) P-C4' energy: -55.896 flat angles C4'-P-C4' energy: -53.010 flat angles P-C4'-P energy: -27.692 tors. eta vs tors. theta energy: -65.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -676.803881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.803881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.803881 (E_RNA) where: Base-Base interactions energy: -452.039 where: short stacking energy: -195.893 Base-Backbone interact. energy: -0.471 local terms energy: -224.293119 where: bonds (distance) C4'-P energy: -43.654 bonds (distance) P-C4' energy: -37.963 flat angles C4'-P-C4' energy: -50.473 flat angles P-C4'-P energy: -35.101 tors. eta vs tors. theta energy: -57.102 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: 280 Temperature: 1.200000 Total energy: -586.447281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.447281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.447281 (E_RNA) where: Base-Base interactions energy: -370.325 where: short stacking energy: -186.822 Base-Backbone interact. energy: -1.602 local terms energy: -214.520040 where: bonds (distance) C4'-P energy: -48.808 bonds (distance) P-C4' energy: -30.427 flat angles C4'-P-C4' energy: -51.836 flat angles P-C4'-P energy: -39.970 tors. eta vs tors. theta energy: -43.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -436.142467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.142467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.142467 (E_RNA) where: Base-Base interactions energy: -247.361 where: short stacking energy: -120.697 Base-Backbone interact. energy: -0.526 local terms energy: -188.255680 where: bonds (distance) C4'-P energy: -52.634 bonds (distance) P-C4' energy: -38.246 flat angles C4'-P-C4' energy: -48.516 flat angles P-C4'-P energy: -25.638 tors. eta vs tors. theta energy: -23.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -363.797890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.797890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.797890 (E_RNA) where: Base-Base interactions energy: -194.938 where: short stacking energy: -92.591 Base-Backbone interact. energy: -0.087 local terms energy: -168.772461 where: bonds (distance) C4'-P energy: -50.611 bonds (distance) P-C4' energy: -50.983 flat angles C4'-P-C4' energy: -40.078 flat angles P-C4'-P energy: -26.136 tors. eta vs tors. theta energy: -0.965 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: 10, replica: 2 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -230.687835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.687835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.687835 (E_RNA) where: Base-Base interactions energy: -79.059 where: short stacking energy: -57.563 Base-Backbone interact. energy: -1.495 local terms energy: -150.134405 where: bonds (distance) C4'-P energy: -43.264 bonds (distance) P-C4' energy: -48.964 flat angles C4'-P-C4' energy: -34.401 flat angles P-C4'-P energy: -31.907 tors. eta vs tors. theta energy: 8.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -909.649606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.649606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.649606 (E_RNA) where: Base-Base interactions energy: -651.982 where: short stacking energy: -266.542 Base-Backbone interact. energy: -0.075 local terms energy: -257.592573 where: bonds (distance) C4'-P energy: -53.477 bonds (distance) P-C4' energy: -50.758 flat angles C4'-P-C4' energy: -50.525 flat angles P-C4'-P energy: -36.374 tors. eta vs tors. theta energy: -66.458 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: 8 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -863.394329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.394329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.394329 (E_RNA) where: Base-Base interactions energy: -608.029 where: short stacking energy: -248.276 Base-Backbone interact. energy: -1.492 local terms energy: -253.872570 where: bonds (distance) C4'-P energy: -43.943 bonds (distance) P-C4' energy: -53.280 flat angles C4'-P-C4' energy: -57.139 flat angles P-C4'-P energy: -29.594 tors. eta vs tors. theta energy: -69.916 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: 9 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -789.171276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.171276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.171276 (E_RNA) where: Base-Base interactions energy: -546.591 where: short stacking energy: -226.624 Base-Backbone interact. energy: 1.443 local terms energy: -244.023444 where: bonds (distance) C4'-P energy: -42.487 bonds (distance) P-C4' energy: -51.102 flat angles C4'-P-C4' energy: -50.885 flat angles P-C4'-P energy: -31.944 tors. eta vs tors. theta energy: -67.605 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: 6 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -780.202357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.202357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.202357 (E_RNA) where: Base-Base interactions energy: -526.912 where: short stacking energy: -240.762 Base-Backbone interact. energy: -1.133 local terms energy: -252.157429 where: bonds (distance) C4'-P energy: -46.037 bonds (distance) P-C4' energy: -50.443 flat angles C4'-P-C4' energy: -48.608 flat angles P-C4'-P energy: -31.975 tors. eta vs tors. theta energy: -75.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -734.641225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.641225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.641225 (E_RNA) where: Base-Base interactions energy: -495.150 where: short stacking energy: -231.904 Base-Backbone interact. energy: -1.700 local terms energy: -237.791887 where: bonds (distance) C4'-P energy: -52.643 bonds (distance) P-C4' energy: -40.470 flat angles C4'-P-C4' energy: -51.079 flat angles P-C4'-P energy: -30.942 tors. eta vs tors. theta energy: -62.658 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: 1 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -700.418600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.418600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.418600 (E_RNA) where: Base-Base interactions energy: -475.261 where: short stacking energy: -208.853 Base-Backbone interact. energy: 0.400 local terms energy: -225.557793 where: bonds (distance) C4'-P energy: -44.786 bonds (distance) P-C4' energy: -46.874 flat angles C4'-P-C4' energy: -45.905 flat angles P-C4'-P energy: -30.352 tors. eta vs tors. theta energy: -57.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -536.157187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.157187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.157187 (E_RNA) where: Base-Base interactions energy: -324.791 where: short stacking energy: -145.894 Base-Backbone interact. energy: 2.023 local terms energy: -213.389138 where: bonds (distance) C4'-P energy: -49.516 bonds (distance) P-C4' energy: -47.177 flat angles C4'-P-C4' energy: -45.929 flat angles P-C4'-P energy: -34.412 tors. eta vs tors. theta energy: -36.356 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: 10 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -477.172115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.172115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.172115 (E_RNA) where: Base-Base interactions energy: -275.129 where: short stacking energy: -128.939 Base-Backbone interact. energy: -1.663 local terms energy: -200.380507 where: bonds (distance) C4'-P energy: -47.767 bonds (distance) P-C4' energy: -53.312 flat angles C4'-P-C4' energy: -50.696 flat angles P-C4'-P energy: -37.628 tors. eta vs tors. theta energy: -10.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -365.357976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.357976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.357976 (E_RNA) where: Base-Base interactions energy: -202.495 where: short stacking energy: -114.518 Base-Backbone interact. energy: -0.174 local terms energy: -162.689157 where: bonds (distance) C4'-P energy: -38.192 bonds (distance) P-C4' energy: -41.113 flat angles C4'-P-C4' energy: -47.706 flat angles P-C4'-P energy: -18.505 tors. eta vs tors. theta energy: -17.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -243.053778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.053778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.053778 (E_RNA) where: Base-Base interactions energy: -88.635 where: short stacking energy: -71.425 Base-Backbone interact. energy: 3.135 local terms energy: -157.554036 where: bonds (distance) C4'-P energy: -34.689 bonds (distance) P-C4' energy: -49.361 flat angles C4'-P-C4' energy: -38.015 flat angles P-C4'-P energy: -32.342 tors. eta vs tors. theta energy: -3.147 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: 8 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -882.363745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.363745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.363745 (E_RNA) where: Base-Base interactions energy: -617.597 where: short stacking energy: -260.462 Base-Backbone interact. energy: -0.299 local terms energy: -264.467604 where: bonds (distance) C4'-P energy: -49.754 bonds (distance) P-C4' energy: -41.860 flat angles C4'-P-C4' energy: -60.655 flat angles P-C4'-P energy: -40.247 tors. eta vs tors. theta energy: -71.951 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: 3 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -900.789615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.789615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.789615 (E_RNA) where: Base-Base interactions energy: -655.756 where: short stacking energy: -273.473 Base-Backbone interact. energy: -0.600 local terms energy: -244.434508 where: bonds (distance) C4'-P energy: -40.400 bonds (distance) P-C4' energy: -45.779 flat angles C4'-P-C4' energy: -48.435 flat angles P-C4'-P energy: -41.559 tors. eta vs tors. theta energy: -68.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -791.135475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.135475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.135475 (E_RNA) where: Base-Base interactions energy: -542.624 where: short stacking energy: -232.352 Base-Backbone interact. energy: -1.548 local terms energy: -246.963735 where: bonds (distance) C4'-P energy: -46.436 bonds (distance) P-C4' energy: -48.226 flat angles C4'-P-C4' energy: -51.804 flat angles P-C4'-P energy: -34.213 tors. eta vs tors. theta energy: -66.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -795.614178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.614178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.614178 (E_RNA) where: Base-Base interactions energy: -545.043 where: short stacking energy: -243.662 Base-Backbone interact. energy: -0.264 local terms energy: -250.306475 where: bonds (distance) C4'-P energy: -42.715 bonds (distance) P-C4' energy: -46.213 flat angles C4'-P-C4' energy: -52.040 flat angles P-C4'-P energy: -38.068 tors. eta vs tors. theta energy: -71.270 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: 1 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -712.722293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.722293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.722293 (E_RNA) where: Base-Base interactions energy: -493.872 where: short stacking energy: -217.899 Base-Backbone interact. energy: -0.393 local terms energy: -218.456913 where: bonds (distance) C4'-P energy: -40.824 bonds (distance) P-C4' energy: -38.037 flat angles C4'-P-C4' energy: -52.779 flat angles P-C4'-P energy: -28.303 tors. eta vs tors. theta energy: -58.514 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: 5 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -731.785306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.785306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.785306 (E_RNA) where: Base-Base interactions energy: -497.403 where: short stacking energy: -223.035 Base-Backbone interact. energy: -1.670 local terms energy: -232.712094 where: bonds (distance) C4'-P energy: -48.306 bonds (distance) P-C4' energy: -34.911 flat angles C4'-P-C4' energy: -52.886 flat angles P-C4'-P energy: -32.167 tors. eta vs tors. theta energy: -64.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -560.657845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.657845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.657845 (E_RNA) where: Base-Base interactions energy: -352.286 where: short stacking energy: -168.329 Base-Backbone interact. energy: -0.435 local terms energy: -207.936374 where: bonds (distance) C4'-P energy: -50.619 bonds (distance) P-C4' energy: -49.761 flat angles C4'-P-C4' energy: -51.048 flat angles P-C4'-P energy: -15.754 tors. eta vs tors. theta energy: -40.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -441.253382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.253382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.253382 (E_RNA) where: Base-Base interactions energy: -266.491 where: short stacking energy: -120.723 Base-Backbone interact. energy: 1.471 local terms energy: -176.232992 where: bonds (distance) C4'-P energy: -33.085 bonds (distance) P-C4' energy: -39.767 flat angles C4'-P-C4' energy: -52.863 flat angles P-C4'-P energy: -26.773 tors. eta vs tors. theta energy: -23.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -358.944588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.944588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.944588 (E_RNA) where: Base-Base interactions energy: -217.319 where: short stacking energy: -106.177 Base-Backbone interact. energy: -1.697 local terms energy: -139.928340 where: bonds (distance) C4'-P energy: -44.998 bonds (distance) P-C4' energy: -36.633 flat angles C4'-P-C4' energy: -37.458 flat angles P-C4'-P energy: -18.270 tors. eta vs tors. theta energy: -2.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -237.028609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.028609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.028609 (E_RNA) where: Base-Base interactions energy: -87.372 where: short stacking energy: -81.428 Base-Backbone interact. energy: -0.511 local terms energy: -149.145531 where: bonds (distance) C4'-P energy: -38.528 bonds (distance) P-C4' energy: -40.304 flat angles C4'-P-C4' energy: -35.339 flat angles P-C4'-P energy: -27.362 tors. eta vs tors. theta energy: -7.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -895.444252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.444252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.444252 (E_RNA) where: Base-Base interactions energy: -622.010 where: short stacking energy: -264.526 Base-Backbone interact. energy: -2.016 local terms energy: -271.417974 where: bonds (distance) C4'-P energy: -41.116 bonds (distance) P-C4' energy: -53.183 flat angles C4'-P-C4' energy: -60.601 flat angles P-C4'-P energy: -45.298 tors. eta vs tors. theta energy: -71.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -904.126946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.126946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.126946 (E_RNA) where: Base-Base interactions energy: -637.082 where: short stacking energy: -260.830 Base-Backbone interact. energy: -1.653 local terms energy: -265.391929 where: bonds (distance) C4'-P energy: -49.647 bonds (distance) P-C4' energy: -55.057 flat angles C4'-P-C4' energy: -58.357 flat angles P-C4'-P energy: -32.188 tors. eta vs tors. theta energy: -70.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -800.077652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.077652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.077652 (E_RNA) where: Base-Base interactions energy: -518.483 where: short stacking energy: -233.708 Base-Backbone interact. energy: -1.910 local terms energy: -279.684189 where: bonds (distance) C4'-P energy: -53.521 bonds (distance) P-C4' energy: -55.399 flat angles C4'-P-C4' energy: -50.725 flat angles P-C4'-P energy: -43.766 tors. eta vs tors. theta energy: -76.274 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: 9 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -778.884888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.884888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.884888 (E_RNA) where: Base-Base interactions energy: -527.271 where: short stacking energy: -225.000 Base-Backbone interact. energy: -2.569 local terms energy: -249.045070 where: bonds (distance) C4'-P energy: -41.156 bonds (distance) P-C4' energy: -50.575 flat angles C4'-P-C4' energy: -64.056 flat angles P-C4'-P energy: -31.860 tors. eta vs tors. theta energy: -61.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -742.282573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.282573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.282573 (E_RNA) where: Base-Base interactions energy: -493.631 where: short stacking energy: -235.209 Base-Backbone interact. energy: -0.543 local terms energy: -248.107993 where: bonds (distance) C4'-P energy: -46.874 bonds (distance) P-C4' energy: -50.708 flat angles C4'-P-C4' energy: -53.249 flat angles P-C4'-P energy: -28.670 tors. eta vs tors. theta energy: -68.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -711.117863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.117863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.117863 (E_RNA) where: Base-Base interactions energy: -472.671 where: short stacking energy: -203.271 Base-Backbone interact. energy: -1.058 local terms energy: -237.388876 where: bonds (distance) C4'-P energy: -34.455 bonds (distance) P-C4' energy: -54.220 flat angles C4'-P-C4' energy: -56.673 flat angles P-C4'-P energy: -30.270 tors. eta vs tors. theta energy: -61.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -538.212114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.212114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.212114 (E_RNA) where: Base-Base interactions energy: -332.208 where: short stacking energy: -149.184 Base-Backbone interact. energy: -0.903 local terms energy: -205.101110 where: bonds (distance) C4'-P energy: -51.896 bonds (distance) P-C4' energy: -44.406 flat angles C4'-P-C4' energy: -46.709 flat angles P-C4'-P energy: -32.407 tors. eta vs tors. theta energy: -29.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -452.909282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.909282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.909282 (E_RNA) where: Base-Base interactions energy: -276.430 where: short stacking energy: -139.583 Base-Backbone interact. energy: 1.469 local terms energy: -177.947715 where: bonds (distance) C4'-P energy: -33.595 bonds (distance) P-C4' energy: -50.647 flat angles C4'-P-C4' energy: -43.065 flat angles P-C4'-P energy: -24.314 tors. eta vs tors. theta energy: -26.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -427.326597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.326597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.326597 (E_RNA) where: Base-Base interactions energy: -239.316 where: short stacking energy: -117.898 Base-Backbone interact. energy: -0.696 local terms energy: -187.314133 where: bonds (distance) C4'-P energy: -53.290 bonds (distance) P-C4' energy: -44.198 flat angles C4'-P-C4' energy: -45.884 flat angles P-C4'-P energy: -26.099 tors. eta vs tors. theta energy: -17.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -240.608391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.608391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.608391 (E_RNA) where: Base-Base interactions energy: -89.072 where: short stacking energy: -71.316 Base-Backbone interact. energy: -0.731 local terms energy: -150.805413 where: bonds (distance) C4'-P energy: -33.159 bonds (distance) P-C4' energy: -48.268 flat angles C4'-P-C4' energy: -35.755 flat angles P-C4'-P energy: -34.743 tors. eta vs tors. theta energy: 1.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -911.804332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.804332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.804332 (E_RNA) where: Base-Base interactions energy: -643.451 where: short stacking energy: -268.419 Base-Backbone interact. energy: -0.317 local terms energy: -268.035439 where: bonds (distance) C4'-P energy: -49.916 bonds (distance) P-C4' energy: -54.344 flat angles C4'-P-C4' energy: -53.193 flat angles P-C4'-P energy: -40.748 tors. eta vs tors. theta energy: -69.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -875.062255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.062255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.062255 (E_RNA) where: Base-Base interactions energy: -608.816 where: short stacking energy: -252.931 Base-Backbone interact. energy: -1.098 local terms energy: -265.148171 where: bonds (distance) C4'-P energy: -52.199 bonds (distance) P-C4' energy: -54.267 flat angles C4'-P-C4' energy: -52.070 flat angles P-C4'-P energy: -40.606 tors. eta vs tors. theta energy: -66.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -794.588049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.588049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.588049 (E_RNA) where: Base-Base interactions energy: -528.247 where: short stacking energy: -244.591 Base-Backbone interact. energy: -0.694 local terms energy: -265.647422 where: bonds (distance) C4'-P energy: -49.612 bonds (distance) P-C4' energy: -55.034 flat angles C4'-P-C4' energy: -55.323 flat angles P-C4'-P energy: -37.139 tors. eta vs tors. theta energy: -68.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -775.525015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.525015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.525015 (E_RNA) where: Base-Base interactions energy: -521.830 where: short stacking energy: -222.394 Base-Backbone interact. energy: -1.341 local terms energy: -252.353938 where: bonds (distance) C4'-P energy: -49.600 bonds (distance) P-C4' energy: -47.413 flat angles C4'-P-C4' energy: -47.420 flat angles P-C4'-P energy: -42.731 tors. eta vs tors. theta energy: -65.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -715.951597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.951597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.951597 (E_RNA) where: Base-Base interactions energy: -483.437 where: short stacking energy: -215.443 Base-Backbone interact. energy: -1.462 local terms energy: -231.053387 where: bonds (distance) C4'-P energy: -41.857 bonds (distance) P-C4' energy: -52.349 flat angles C4'-P-C4' energy: -55.174 flat angles P-C4'-P energy: -26.369 tors. eta vs tors. theta energy: -55.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -671.514275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.514275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.514275 (E_RNA) where: Base-Base interactions energy: -431.817 where: short stacking energy: -194.521 Base-Backbone interact. energy: -0.556 local terms energy: -239.141999 where: bonds (distance) C4'-P energy: -47.260 bonds (distance) P-C4' energy: -46.907 flat angles C4'-P-C4' energy: -55.353 flat angles P-C4'-P energy: -26.199 tors. eta vs tors. theta energy: -63.424 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: 7 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -558.435830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.435830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.435830 (E_RNA) where: Base-Base interactions energy: -359.019 where: short stacking energy: -174.491 Base-Backbone interact. energy: 0.241 local terms energy: -199.658177 where: bonds (distance) C4'-P energy: -39.758 bonds (distance) P-C4' energy: -51.297 flat angles C4'-P-C4' energy: -48.975 flat angles P-C4'-P energy: -26.120 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: 8, replica: 10 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -471.675157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.675157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.675157 (E_RNA) where: Base-Base interactions energy: -294.081 where: short stacking energy: -135.719 Base-Backbone interact. energy: -0.556 local terms energy: -177.038248 where: bonds (distance) C4'-P energy: -41.921 bonds (distance) P-C4' energy: -40.481 flat angles C4'-P-C4' energy: -39.107 flat angles P-C4'-P energy: -33.249 tors. eta vs tors. theta energy: -22.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -385.883199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.883199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.883199 (E_RNA) where: Base-Base interactions energy: -212.732 where: short stacking energy: -112.313 Base-Backbone interact. energy: -0.810 local terms energy: -172.341185 where: bonds (distance) C4'-P energy: -39.127 bonds (distance) P-C4' energy: -45.443 flat angles C4'-P-C4' energy: -46.231 flat angles P-C4'-P energy: -22.804 tors. eta vs tors. theta energy: -18.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -218.425460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.425460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.425460 (E_RNA) where: Base-Base interactions energy: -67.527 where: short stacking energy: -49.247 Base-Backbone interact. energy: 1.091 local terms energy: -151.989553 where: bonds (distance) C4'-P energy: -40.333 bonds (distance) P-C4' energy: -47.799 flat angles C4'-P-C4' energy: -35.528 flat angles P-C4'-P energy: -38.657 tors. eta vs tors. theta energy: 10.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -915.418368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.418368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.418368 (E_RNA) where: Base-Base interactions energy: -648.426 where: short stacking energy: -264.700 Base-Backbone interact. energy: -0.660 local terms energy: -266.332834 where: bonds (distance) C4'-P energy: -59.089 bonds (distance) P-C4' energy: -53.142 flat angles C4'-P-C4' energy: -53.801 flat angles P-C4'-P energy: -33.077 tors. eta vs tors. theta energy: -67.224 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: 8 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -875.993289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.993289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.993289 (E_RNA) where: Base-Base interactions energy: -597.085 where: short stacking energy: -253.194 Base-Backbone interact. energy: -1.580 local terms energy: -277.328206 where: bonds (distance) C4'-P energy: -48.089 bonds (distance) P-C4' energy: -49.721 flat angles C4'-P-C4' energy: -63.944 flat angles P-C4'-P energy: -43.187 tors. eta vs tors. theta energy: -72.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -810.083276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.083276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.083276 (E_RNA) where: Base-Base interactions energy: -548.823 where: short stacking energy: -246.106 Base-Backbone interact. energy: -1.726 local terms energy: -259.534257 where: bonds (distance) C4'-P energy: -50.500 bonds (distance) P-C4' energy: -41.074 flat angles C4'-P-C4' energy: -56.946 flat angles P-C4'-P energy: -40.294 tors. eta vs tors. theta energy: -70.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -768.587967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.587967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.587967 (E_RNA) where: Base-Base interactions energy: -516.558 where: short stacking energy: -225.722 Base-Backbone interact. energy: -1.534 local terms energy: -250.495975 where: bonds (distance) C4'-P energy: -41.861 bonds (distance) P-C4' energy: -45.019 flat angles C4'-P-C4' energy: -56.316 flat angles P-C4'-P energy: -32.731 tors. eta vs tors. theta energy: -74.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -692.928297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.928297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.928297 (E_RNA) where: Base-Base interactions energy: -450.041 where: short stacking energy: -211.281 Base-Backbone interact. energy: -0.667 local terms energy: -242.220308 where: bonds (distance) C4'-P energy: -48.259 bonds (distance) P-C4' energy: -46.781 flat angles C4'-P-C4' energy: -45.990 flat angles P-C4'-P energy: -36.907 tors. eta vs tors. theta energy: -64.283 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: 5 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -713.485238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.485238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.485238 (E_RNA) where: Base-Base interactions energy: -487.630 where: short stacking energy: -212.983 Base-Backbone interact. energy: -0.362 local terms energy: -225.493295 where: bonds (distance) C4'-P energy: -43.476 bonds (distance) P-C4' energy: -36.914 flat angles C4'-P-C4' energy: -53.274 flat angles P-C4'-P energy: -37.327 tors. eta vs tors. theta energy: -54.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -558.390621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.390621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.390621 (E_RNA) where: Base-Base interactions energy: -369.709 where: short stacking energy: -169.548 Base-Backbone interact. energy: -2.213 local terms energy: -186.469290 where: bonds (distance) C4'-P energy: -33.860 bonds (distance) P-C4' energy: -44.970 flat angles C4'-P-C4' energy: -44.665 flat angles P-C4'-P energy: -15.611 tors. eta vs tors. theta energy: -47.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -506.435935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.435935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.435935 (E_RNA) where: Base-Base interactions energy: -314.028 where: short stacking energy: -153.669 Base-Backbone interact. energy: 1.632 local terms energy: -194.040828 where: bonds (distance) C4'-P energy: -38.342 bonds (distance) P-C4' energy: -49.372 flat angles C4'-P-C4' energy: -39.612 flat angles P-C4'-P energy: -35.568 tors. eta vs tors. theta energy: -31.146 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: 4 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -354.991065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.991065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.991065 (E_RNA) where: Base-Base interactions energy: -193.457 where: short stacking energy: -98.243 Base-Backbone interact. energy: 0.928 local terms energy: -162.462281 where: bonds (distance) C4'-P energy: -40.243 bonds (distance) P-C4' energy: -42.523 flat angles C4'-P-C4' energy: -32.432 flat angles P-C4'-P energy: -35.108 tors. eta vs tors. theta energy: -12.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -212.591726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.591726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.591726 (E_RNA) where: Base-Base interactions energy: -68.754 where: short stacking energy: -53.403 Base-Backbone interact. energy: -0.881 local terms energy: -142.956769 where: bonds (distance) C4'-P energy: -50.952 bonds (distance) P-C4' energy: -51.510 flat angles C4'-P-C4' energy: -34.566 flat angles P-C4'-P energy: -17.411 tors. eta vs tors. theta energy: 11.482 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: 3 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -924.151510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.151510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.151510 (E_RNA) where: Base-Base interactions energy: -656.288 where: short stacking energy: -266.089 Base-Backbone interact. energy: -0.441 local terms energy: -267.422281 where: bonds (distance) C4'-P energy: -48.794 bonds (distance) P-C4' energy: -52.530 flat angles C4'-P-C4' energy: -56.969 flat angles P-C4'-P energy: -40.711 tors. eta vs tors. theta energy: -68.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -881.616669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.616669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.616669 (E_RNA) where: Base-Base interactions energy: -607.830 where: short stacking energy: -266.913 Base-Backbone interact. energy: -0.348 local terms energy: -273.438541 where: bonds (distance) C4'-P energy: -51.573 bonds (distance) P-C4' energy: -55.712 flat angles C4'-P-C4' energy: -59.405 flat angles P-C4'-P energy: -37.119 tors. eta vs tors. theta energy: -69.630 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: 9 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -805.867492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.867492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.867492 (E_RNA) where: Base-Base interactions energy: -549.634 where: short stacking energy: -237.256 Base-Backbone interact. energy: -1.219 local terms energy: -255.013840 where: bonds (distance) C4'-P energy: -46.834 bonds (distance) P-C4' energy: -49.485 flat angles C4'-P-C4' energy: -54.679 flat angles P-C4'-P energy: -35.494 tors. eta vs tors. theta energy: -68.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -757.153838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.153838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.153838 (E_RNA) where: Base-Base interactions energy: -528.399 where: short stacking energy: -192.548 Base-Backbone interact. energy: 3.203 local terms energy: -231.957655 where: bonds (distance) C4'-P energy: -51.422 bonds (distance) P-C4' energy: -43.358 flat angles C4'-P-C4' energy: -48.998 flat angles P-C4'-P energy: -27.777 tors. eta vs tors. theta energy: -60.402 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: 5, replica: 5 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -757.565734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.565734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.565734 (E_RNA) where: Base-Base interactions energy: -500.510 where: short stacking energy: -212.037 Base-Backbone interact. energy: -1.824 local terms energy: -255.232140 where: bonds (distance) C4'-P energy: -48.724 bonds (distance) P-C4' energy: -53.421 flat angles C4'-P-C4' energy: -52.219 flat angles P-C4'-P energy: -39.498 tors. eta vs tors. theta energy: -61.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -679.350457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.350457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.350457 (E_RNA) where: Base-Base interactions energy: -443.198 where: short stacking energy: -198.870 Base-Backbone interact. energy: -0.456 local terms energy: -235.697165 where: bonds (distance) C4'-P energy: -50.066 bonds (distance) P-C4' energy: -47.062 flat angles C4'-P-C4' energy: -47.889 flat angles P-C4'-P energy: -35.158 tors. eta vs tors. theta energy: -55.521 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: 10 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -517.571996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.571996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.571996 (E_RNA) where: Base-Base interactions energy: -324.386 where: short stacking energy: -149.185 Base-Backbone interact. energy: -1.205 local terms energy: -191.981265 where: bonds (distance) C4'-P energy: -44.003 bonds (distance) P-C4' energy: -50.517 flat angles C4'-P-C4' energy: -46.200 flat angles P-C4'-P energy: -22.432 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: 8, replica: 7 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -498.890597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.890597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.890597 (E_RNA) where: Base-Base interactions energy: -299.013 where: short stacking energy: -140.523 Base-Backbone interact. energy: -1.007 local terms energy: -198.870703 where: bonds (distance) C4'-P energy: -44.849 bonds (distance) P-C4' energy: -43.624 flat angles C4'-P-C4' energy: -48.172 flat angles P-C4'-P energy: -33.270 tors. eta vs tors. theta energy: -28.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -337.035356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.035356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.035356 (E_RNA) where: Base-Base interactions energy: -173.738 where: short stacking energy: -99.699 Base-Backbone interact. energy: -0.107 local terms energy: -163.190013 where: bonds (distance) C4'-P energy: -48.470 bonds (distance) P-C4' energy: -41.608 flat angles C4'-P-C4' energy: -31.674 flat angles P-C4'-P energy: -32.647 tors. eta vs tors. theta energy: -8.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -220.247222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.247222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.247222 (E_RNA) where: Base-Base interactions energy: -77.186 where: short stacking energy: -59.103 Base-Backbone interact. energy: -1.949 local terms energy: -141.111835 where: bonds (distance) C4'-P energy: -42.899 bonds (distance) P-C4' energy: -46.793 flat angles C4'-P-C4' energy: -35.571 flat angles P-C4'-P energy: -24.639 tors. eta vs tors. theta energy: 8.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -918.144470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.144470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.144470 (E_RNA) where: Base-Base interactions energy: -642.201 where: short stacking energy: -268.896 Base-Backbone interact. energy: -1.868 local terms energy: -274.075409 where: bonds (distance) C4'-P energy: -42.977 bonds (distance) P-C4' energy: -57.164 flat angles C4'-P-C4' energy: -61.800 flat angles P-C4'-P energy: -40.848 tors. eta vs tors. theta energy: -71.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -871.977938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.977938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.977938 (E_RNA) where: Base-Base interactions energy: -609.507 where: short stacking energy: -256.552 Base-Backbone interact. energy: -1.782 local terms energy: -260.688597 where: bonds (distance) C4'-P energy: -52.557 bonds (distance) P-C4' energy: -48.577 flat angles C4'-P-C4' energy: -60.517 flat angles P-C4'-P energy: -30.199 tors. eta vs tors. theta energy: -68.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -782.969803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.969803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.969803 (E_RNA) where: Base-Base interactions energy: -531.007 where: short stacking energy: -222.455 Base-Backbone interact. energy: -1.952 local terms energy: -250.010074 where: bonds (distance) C4'-P energy: -47.843 bonds (distance) P-C4' energy: -45.958 flat angles C4'-P-C4' energy: -51.699 flat angles P-C4'-P energy: -38.085 tors. eta vs tors. theta energy: -66.426 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: 5 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -765.531913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.531913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.531913 (E_RNA) where: Base-Base interactions energy: -515.015 where: short stacking energy: -237.727 Base-Backbone interact. energy: -1.472 local terms energy: -249.045316 where: bonds (distance) C4'-P energy: -48.101 bonds (distance) P-C4' energy: -38.726 flat angles C4'-P-C4' energy: -59.589 flat angles P-C4'-P energy: -33.846 tors. eta vs tors. theta energy: -68.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -745.803688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.803688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.803688 (E_RNA) where: Base-Base interactions energy: -505.156 where: short stacking energy: -200.953 Base-Backbone interact. energy: -1.172 local terms energy: -239.476244 where: bonds (distance) C4'-P energy: -51.746 bonds (distance) P-C4' energy: -51.586 flat angles C4'-P-C4' energy: -46.571 flat angles P-C4'-P energy: -32.916 tors. eta vs tors. theta energy: -56.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -655.853211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.853211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.853211 (E_RNA) where: Base-Base interactions energy: -434.514 where: short stacking energy: -210.121 Base-Backbone interact. energy: 1.971 local terms energy: -223.309806 where: bonds (distance) C4'-P energy: -48.097 bonds (distance) P-C4' energy: -35.677 flat angles C4'-P-C4' energy: -50.134 flat angles P-C4'-P energy: -34.415 tors. eta vs tors. theta energy: -54.987 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: 10 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -508.676984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.676984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.676984 (E_RNA) where: Base-Base interactions energy: -317.710 where: short stacking energy: -158.038 Base-Backbone interact. energy: -0.214 local terms energy: -190.752844 where: bonds (distance) C4'-P energy: -42.044 bonds (distance) P-C4' energy: -42.880 flat angles C4'-P-C4' energy: -41.284 flat angles P-C4'-P energy: -30.163 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: 8, replica: 7 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -501.389626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.389626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.389626 (E_RNA) where: Base-Base interactions energy: -312.676 where: short stacking energy: -151.016 Base-Backbone interact. energy: -0.524 local terms energy: -188.189210 where: bonds (distance) C4'-P energy: -40.682 bonds (distance) P-C4' energy: -47.338 flat angles C4'-P-C4' energy: -38.695 flat angles P-C4'-P energy: -30.503 tors. eta vs tors. theta energy: -30.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -265.027375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.027375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.027375 (E_RNA) where: Base-Base interactions energy: -118.332 where: short stacking energy: -88.228 Base-Backbone interact. energy: 2.678 local terms energy: -149.373492 where: bonds (distance) C4'-P energy: -40.371 bonds (distance) P-C4' energy: -41.465 flat angles C4'-P-C4' energy: -44.328 flat angles P-C4'-P energy: -18.796 tors. eta vs tors. theta energy: -4.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -243.214310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.214310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.214310 (E_RNA) where: Base-Base interactions energy: -81.218 where: short stacking energy: -79.706 Base-Backbone interact. energy: -0.845 local terms energy: -161.151314 where: bonds (distance) C4'-P energy: -48.230 bonds (distance) P-C4' energy: -47.868 flat angles C4'-P-C4' energy: -40.506 flat angles P-C4'-P energy: -25.921 tors. eta vs tors. theta energy: 1.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -931.775584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.775584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.775584 (E_RNA) where: Base-Base interactions energy: -660.092 where: short stacking energy: -275.767 Base-Backbone interact. energy: 0.178 local terms energy: -271.861126 where: bonds (distance) C4'-P energy: -42.569 bonds (distance) P-C4' energy: -46.991 flat angles C4'-P-C4' energy: -64.149 flat angles P-C4'-P energy: -46.785 tors. eta vs tors. theta energy: -71.366 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: 8 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -852.201743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.201743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.201743 (E_RNA) where: Base-Base interactions energy: -591.451 where: short stacking energy: -251.195 Base-Backbone interact. energy: -1.547 local terms energy: -259.204005 where: bonds (distance) C4'-P energy: -43.252 bonds (distance) P-C4' energy: -55.465 flat angles C4'-P-C4' energy: -53.327 flat angles P-C4'-P energy: -40.205 tors. eta vs tors. theta energy: -66.956 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: 5 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -795.488044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.488044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.488044 (E_RNA) where: Base-Base interactions energy: -537.658 where: short stacking energy: -242.365 Base-Backbone interact. energy: -2.305 local terms energy: -255.525143 where: bonds (distance) C4'-P energy: -46.778 bonds (distance) P-C4' energy: -52.769 flat angles C4'-P-C4' energy: -47.966 flat angles P-C4'-P energy: -34.580 tors. eta vs tors. theta energy: -73.432 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: 9 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -787.715107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.715107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.715107 (E_RNA) where: Base-Base interactions energy: -548.927 where: short stacking energy: -251.414 Base-Backbone interact. energy: -0.546 local terms energy: -238.241957 where: bonds (distance) C4'-P energy: -36.394 bonds (distance) P-C4' energy: -50.153 flat angles C4'-P-C4' energy: -58.907 flat angles P-C4'-P energy: -31.588 tors. eta vs tors. theta energy: -61.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -741.369789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.369789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.369789 (E_RNA) where: Base-Base interactions energy: -520.999 where: short stacking energy: -229.156 Base-Backbone interact. energy: -0.412 local terms energy: -219.959098 where: bonds (distance) C4'-P energy: -41.755 bonds (distance) P-C4' energy: -34.312 flat angles C4'-P-C4' energy: -46.642 flat angles P-C4'-P energy: -37.155 tors. eta vs tors. theta energy: -60.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -669.786127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.786127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.786127 (E_RNA) where: Base-Base interactions energy: -429.279 where: short stacking energy: -195.044 Base-Backbone interact. energy: -0.232 local terms energy: -240.274513 where: bonds (distance) C4'-P energy: -51.754 bonds (distance) P-C4' energy: -49.918 flat angles C4'-P-C4' energy: -47.543 flat angles P-C4'-P energy: -37.463 tors. eta vs tors. theta energy: -53.596 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: 7, replica: 7 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -530.967755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.967755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.967755 (E_RNA) where: Base-Base interactions energy: -334.855 where: short stacking energy: -160.737 Base-Backbone interact. energy: -0.879 local terms energy: -195.233683 where: bonds (distance) C4'-P energy: -32.757 bonds (distance) P-C4' energy: -40.735 flat angles C4'-P-C4' energy: -43.691 flat angles P-C4'-P energy: -36.216 tors. eta vs tors. theta energy: -41.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -487.031275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.031275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.031275 (E_RNA) where: Base-Base interactions energy: -298.180 where: short stacking energy: -144.242 Base-Backbone interact. energy: 0.084 local terms energy: -188.935826 where: bonds (distance) C4'-P energy: -40.419 bonds (distance) P-C4' energy: -40.350 flat angles C4'-P-C4' energy: -41.853 flat angles P-C4'-P energy: -35.921 tors. eta vs tors. theta energy: -30.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -239.511872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.511872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.511872 (E_RNA) where: Base-Base interactions energy: -79.348 where: short stacking energy: -57.709 Base-Backbone interact. energy: 0.540 local terms energy: -160.703737 where: bonds (distance) C4'-P energy: -49.319 bonds (distance) P-C4' energy: -54.269 flat angles C4'-P-C4' energy: -33.478 flat angles P-C4'-P energy: -21.133 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: 10, replica: 4 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -204.625275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.625275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.625275 (E_RNA) where: Base-Base interactions energy: -66.529 where: short stacking energy: -52.457 Base-Backbone interact. energy: -1.517 local terms energy: -136.579547 where: bonds (distance) C4'-P energy: -40.547 bonds (distance) P-C4' energy: -42.009 flat angles C4'-P-C4' energy: -27.835 flat angles P-C4'-P energy: -33.876 tors. eta vs tors. theta energy: 7.687 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: 3 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -914.954805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.954805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.954805 (E_RNA) where: Base-Base interactions energy: -642.764 where: short stacking energy: -269.114 Base-Backbone interact. energy: -0.131 local terms energy: -272.059001 where: bonds (distance) C4'-P energy: -46.818 bonds (distance) P-C4' energy: -57.828 flat angles C4'-P-C4' energy: -54.852 flat angles P-C4'-P energy: -36.397 tors. eta vs tors. theta energy: -76.164 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: 8 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -860.256437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.256437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.256437 (E_RNA) where: Base-Base interactions energy: -599.901 where: short stacking energy: -257.226 Base-Backbone interact. energy: -2.133 local terms energy: -258.222068 where: bonds (distance) C4'-P energy: -42.726 bonds (distance) P-C4' energy: -52.635 flat angles C4'-P-C4' energy: -51.296 flat angles P-C4'-P energy: -34.127 tors. eta vs tors. theta energy: -77.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -779.849933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.849933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.849933 (E_RNA) where: Base-Base interactions energy: -532.614 where: short stacking energy: -243.539 Base-Backbone interact. energy: -1.170 local terms energy: -246.065545 where: bonds (distance) C4'-P energy: -37.117 bonds (distance) P-C4' energy: -45.323 flat angles C4'-P-C4' energy: -54.256 flat angles P-C4'-P energy: -35.712 tors. eta vs tors. theta energy: -73.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -763.056920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.056920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.056920 (E_RNA) where: Base-Base interactions energy: -523.100 where: short stacking energy: -225.501 Base-Backbone interact. energy: -1.784 local terms energy: -238.172625 where: bonds (distance) C4'-P energy: -52.933 bonds (distance) P-C4' energy: -41.665 flat angles C4'-P-C4' energy: -48.050 flat angles P-C4'-P energy: -32.081 tors. eta vs tors. theta energy: -63.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -783.236936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.236936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.236936 (E_RNA) where: Base-Base interactions energy: -546.532 where: short stacking energy: -228.875 Base-Backbone interact. energy: 1.001 local terms energy: -237.706648 where: bonds (distance) C4'-P energy: -36.918 bonds (distance) P-C4' energy: -49.143 flat angles C4'-P-C4' energy: -49.562 flat angles P-C4'-P energy: -35.911 tors. eta vs tors. theta energy: -66.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -658.398933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.398933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.398933 (E_RNA) where: Base-Base interactions energy: -424.578 where: short stacking energy: -190.088 Base-Backbone interact. energy: -0.891 local terms energy: -232.929759 where: bonds (distance) C4'-P energy: -47.275 bonds (distance) P-C4' energy: -42.383 flat angles C4'-P-C4' energy: -54.332 flat angles P-C4'-P energy: -36.048 tors. eta vs tors. theta energy: -52.890 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: 289 Temperature: 1.200000 Total energy: -545.929045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.929045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.929045 (E_RNA) where: Base-Base interactions energy: -346.733 where: short stacking energy: -169.708 Base-Backbone interact. energy: -0.067 local terms energy: -199.129045 where: bonds (distance) C4'-P energy: -41.962 bonds (distance) P-C4' energy: -33.373 flat angles C4'-P-C4' energy: -52.840 flat angles P-C4'-P energy: -34.189 tors. eta vs tors. theta energy: -36.766 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: 10 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -462.477001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.477001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.477001 (E_RNA) where: Base-Base interactions energy: -292.585 where: short stacking energy: -125.670 Base-Backbone interact. energy: 0.238 local terms energy: -170.129303 where: bonds (distance) C4'-P energy: -43.897 bonds (distance) P-C4' energy: -45.632 flat angles C4'-P-C4' energy: -43.078 flat angles P-C4'-P energy: -19.558 tors. eta vs tors. theta energy: -17.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -254.485083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.485083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.485083 (E_RNA) where: Base-Base interactions energy: -94.063 where: short stacking energy: -86.618 Base-Backbone interact. energy: 2.282 local terms energy: -162.704116 where: bonds (distance) C4'-P energy: -51.356 bonds (distance) P-C4' energy: -44.346 flat angles C4'-P-C4' energy: -43.210 flat angles P-C4'-P energy: -21.932 tors. eta vs tors. theta energy: -1.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -243.292456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.292456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.292456 (E_RNA) where: Base-Base interactions energy: -102.681 where: short stacking energy: -90.115 Base-Backbone interact. energy: -0.976 local terms energy: -139.635210 where: bonds (distance) C4'-P energy: -44.995 bonds (distance) P-C4' energy: -41.933 flat angles C4'-P-C4' energy: -35.415 flat angles P-C4'-P energy: -17.610 tors. eta vs tors. theta energy: 0.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -896.479258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.479258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.479258 (E_RNA) where: Base-Base interactions energy: -627.001 where: short stacking energy: -268.162 Base-Backbone interact. energy: -1.179 local terms energy: -268.298826 where: bonds (distance) C4'-P energy: -47.892 bonds (distance) P-C4' energy: -55.280 flat angles C4'-P-C4' energy: -57.485 flat angles P-C4'-P energy: -38.607 tors. eta vs tors. theta energy: -69.035 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: 8 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -866.684262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.684262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.684262 (E_RNA) where: Base-Base interactions energy: -578.317 where: short stacking energy: -263.210 Base-Backbone interact. energy: 1.901 local terms energy: -290.268671 where: bonds (distance) C4'-P energy: -54.845 bonds (distance) P-C4' energy: -52.826 flat angles C4'-P-C4' energy: -60.463 flat angles P-C4'-P energy: -43.497 tors. eta vs tors. theta energy: -78.637 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: 290 Temperature: 1.000000 Total energy: -781.979169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.979169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.979169 (E_RNA) where: Base-Base interactions energy: -530.761 where: short stacking energy: -232.995 Base-Backbone interact. energy: -0.808 local terms energy: -250.409988 where: bonds (distance) C4'-P energy: -48.639 bonds (distance) P-C4' energy: -49.170 flat angles C4'-P-C4' energy: -52.928 flat angles P-C4'-P energy: -27.671 tors. eta vs tors. theta energy: -72.001 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: 6 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -771.907960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.907960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.907960 (E_RNA) where: Base-Base interactions energy: -522.023 where: short stacking energy: -227.724 Base-Backbone interact. energy: -0.166 local terms energy: -249.718478 where: bonds (distance) C4'-P energy: -42.349 bonds (distance) P-C4' energy: -51.157 flat angles C4'-P-C4' energy: -54.815 flat angles P-C4'-P energy: -31.405 tors. eta vs tors. theta energy: -69.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -757.516062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.516062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.516062 (E_RNA) where: Base-Base interactions energy: -524.597 where: short stacking energy: -227.361 Base-Backbone interact. energy: -1.274 local terms energy: -231.644476 where: bonds (distance) C4'-P energy: -46.040 bonds (distance) P-C4' energy: -44.282 flat angles C4'-P-C4' energy: -48.572 flat angles P-C4'-P energy: -32.667 tors. eta vs tors. theta energy: -60.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -681.418598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.418598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.418598 (E_RNA) where: Base-Base interactions energy: -457.733 where: short stacking energy: -193.999 Base-Backbone interact. energy: -0.841 local terms energy: -222.844176 where: bonds (distance) C4'-P energy: -46.883 bonds (distance) P-C4' energy: -41.850 flat angles C4'-P-C4' energy: -44.000 flat angles P-C4'-P energy: -31.277 tors. eta vs tors. theta energy: -58.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -527.983294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.983294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.983294 (E_RNA) where: Base-Base interactions energy: -330.233 where: short stacking energy: -148.956 Base-Backbone interact. energy: -0.189 local terms energy: -197.561318 where: bonds (distance) C4'-P energy: -45.604 bonds (distance) P-C4' energy: -35.281 flat angles C4'-P-C4' energy: -50.271 flat angles P-C4'-P energy: -28.413 tors. eta vs tors. theta energy: -37.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -515.788296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.788296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.788296 (E_RNA) where: Base-Base interactions energy: -333.427 where: short stacking energy: -153.876 Base-Backbone interact. energy: 0.220 local terms energy: -182.581291 where: bonds (distance) C4'-P energy: -40.021 bonds (distance) P-C4' energy: -42.956 flat angles C4'-P-C4' energy: -34.749 flat angles P-C4'-P energy: -26.547 tors. eta vs tors. theta energy: -38.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -281.962414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.962414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.962414 (E_RNA) where: Base-Base interactions energy: -107.330 where: short stacking energy: -75.322 Base-Backbone interact. energy: 0.409 local terms energy: -175.041821 where: bonds (distance) C4'-P energy: -43.855 bonds (distance) P-C4' energy: -46.802 flat angles C4'-P-C4' energy: -46.950 flat angles P-C4'-P energy: -26.975 tors. eta vs tors. theta energy: -10.459 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: 2 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -215.712451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.712451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.712451 (E_RNA) where: Base-Base interactions energy: -87.968 where: short stacking energy: -68.606 Base-Backbone interact. energy: 0.313 local terms energy: -128.057656 where: bonds (distance) C4'-P energy: -40.558 bonds (distance) P-C4' energy: -33.505 flat angles C4'-P-C4' energy: -33.914 flat angles P-C4'-P energy: -22.057 tors. eta vs tors. theta energy: 1.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -916.949542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.949542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.949542 (E_RNA) where: Base-Base interactions energy: -641.712 where: short stacking energy: -266.857 Base-Backbone interact. energy: -1.757 local terms energy: -273.480722 where: bonds (distance) C4'-P energy: -51.995 bonds (distance) P-C4' energy: -56.870 flat angles C4'-P-C4' energy: -58.938 flat angles P-C4'-P energy: -37.993 tors. eta vs tors. theta energy: -67.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -882.167268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.167268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.167268 (E_RNA) where: Base-Base interactions energy: -604.356 where: short stacking energy: -276.919 Base-Backbone interact. energy: -0.320 local terms energy: -277.491347 where: bonds (distance) C4'-P energy: -48.003 bonds (distance) P-C4' energy: -50.076 flat angles C4'-P-C4' energy: -60.571 flat angles P-C4'-P energy: -40.378 tors. eta vs tors. theta energy: -78.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -796.476321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.476321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.476321 (E_RNA) where: Base-Base interactions energy: -529.062 where: short stacking energy: -243.248 Base-Backbone interact. energy: -2.400 local terms energy: -265.014112 where: bonds (distance) C4'-P energy: -51.662 bonds (distance) P-C4' energy: -51.544 flat angles C4'-P-C4' energy: -52.393 flat angles P-C4'-P energy: -44.779 tors. eta vs tors. theta energy: -64.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -769.506696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.506696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.506696 (E_RNA) where: Base-Base interactions energy: -536.578 where: short stacking energy: -229.909 Base-Backbone interact. energy: -0.596 local terms energy: -232.333414 where: bonds (distance) C4'-P energy: -48.022 bonds (distance) P-C4' energy: -48.304 flat angles C4'-P-C4' energy: -43.130 flat angles P-C4'-P energy: -33.240 tors. eta vs tors. theta energy: -59.638 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: 5, replica: 6 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -750.136597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.136597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.136597 (E_RNA) where: Base-Base interactions energy: -506.324 where: short stacking energy: -229.032 Base-Backbone interact. energy: 1.676 local terms energy: -245.488872 where: bonds (distance) C4'-P energy: -42.760 bonds (distance) P-C4' energy: -42.350 flat angles C4'-P-C4' energy: -50.505 flat angles P-C4'-P energy: -41.133 tors. eta vs tors. theta energy: -68.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -681.676673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.676673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.676673 (E_RNA) where: Base-Base interactions energy: -434.671 where: short stacking energy: -206.960 Base-Backbone interact. energy: -0.842 local terms energy: -246.163574 where: bonds (distance) C4'-P energy: -42.157 bonds (distance) P-C4' energy: -51.491 flat angles C4'-P-C4' energy: -56.313 flat angles P-C4'-P energy: -31.979 tors. eta vs tors. theta energy: -64.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -506.691852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.691852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.691852 (E_RNA) where: Base-Base interactions energy: -302.894 where: short stacking energy: -140.295 Base-Backbone interact. energy: -1.056 local terms energy: -202.741573 where: bonds (distance) C4'-P energy: -48.393 bonds (distance) P-C4' energy: -47.663 flat angles C4'-P-C4' energy: -45.802 flat angles P-C4'-P energy: -34.483 tors. eta vs tors. theta energy: -26.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -501.616083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.616083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.616083 (E_RNA) where: Base-Base interactions energy: -331.168 where: short stacking energy: -144.872 Base-Backbone interact. energy: -1.453 local terms energy: -168.995117 where: bonds (distance) C4'-P energy: -41.017 bonds (distance) P-C4' energy: -48.056 flat angles C4'-P-C4' energy: -40.975 flat angles P-C4'-P energy: -15.594 tors. eta vs tors. theta energy: -23.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -237.440767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.440767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.440767 (E_RNA) where: Base-Base interactions energy: -86.866 where: short stacking energy: -75.563 Base-Backbone interact. energy: 3.971 local terms energy: -154.546099 where: bonds (distance) C4'-P energy: -45.067 bonds (distance) P-C4' energy: -51.160 flat angles C4'-P-C4' energy: -25.654 flat angles P-C4'-P energy: -31.357 tors. eta vs tors. theta energy: -1.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -225.965619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.965619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.965619 (E_RNA) where: Base-Base interactions energy: -97.673 where: short stacking energy: -72.022 Base-Backbone interact. energy: 2.812 local terms energy: -131.104537 where: bonds (distance) C4'-P energy: -43.203 bonds (distance) P-C4' energy: -37.673 flat angles C4'-P-C4' energy: -34.639 flat angles P-C4'-P energy: -12.092 tors. eta vs tors. theta energy: -3.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -893.698823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.698823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.698823 (E_RNA) where: Base-Base interactions energy: -609.552 where: short stacking energy: -262.319 Base-Backbone interact. energy: -1.442 local terms energy: -282.704679 where: bonds (distance) C4'-P energy: -48.871 bonds (distance) P-C4' energy: -55.460 flat angles C4'-P-C4' energy: -58.306 flat angles P-C4'-P energy: -42.627 tors. eta vs tors. theta energy: -77.441 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: 3 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -880.670027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.670027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.670027 (E_RNA) where: Base-Base interactions energy: -611.053 where: short stacking energy: -248.607 Base-Backbone interact. energy: -0.426 local terms energy: -269.191398 where: bonds (distance) C4'-P energy: -53.153 bonds (distance) P-C4' energy: -54.385 flat angles C4'-P-C4' energy: -53.695 flat angles P-C4'-P energy: -37.062 tors. eta vs tors. theta energy: -70.896 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: 5 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -767.806364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.806364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.806364 (E_RNA) where: Base-Base interactions energy: -509.554 where: short stacking energy: -233.686 Base-Backbone interact. energy: -1.624 local terms energy: -256.627776 where: bonds (distance) C4'-P energy: -46.130 bonds (distance) P-C4' energy: -52.376 flat angles C4'-P-C4' energy: -49.307 flat angles P-C4'-P energy: -37.479 tors. eta vs tors. theta energy: -71.337 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: 9 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -746.513715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.513715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.513715 (E_RNA) where: Base-Base interactions energy: -513.365 where: short stacking energy: -222.845 Base-Backbone interact. energy: 0.461 local terms energy: -233.610051 where: bonds (distance) C4'-P energy: -37.859 bonds (distance) P-C4' energy: -47.013 flat angles C4'-P-C4' energy: -50.526 flat angles P-C4'-P energy: -34.642 tors. eta vs tors. theta energy: -63.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -761.477201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.477201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.477201 (E_RNA) where: Base-Base interactions energy: -507.139 where: short stacking energy: -224.457 Base-Backbone interact. energy: -0.834 local terms energy: -253.503657 where: bonds (distance) C4'-P energy: -36.736 bonds (distance) P-C4' energy: -51.744 flat angles C4'-P-C4' energy: -60.052 flat angles P-C4'-P energy: -36.157 tors. eta vs tors. theta energy: -68.816 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: 1 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -656.180295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.180295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.180295 (E_RNA) where: Base-Base interactions energy: -432.833 where: short stacking energy: -190.596 Base-Backbone interact. energy: -1.192 local terms energy: -222.155768 where: bonds (distance) C4'-P energy: -46.996 bonds (distance) P-C4' energy: -41.476 flat angles C4'-P-C4' energy: -47.759 flat angles P-C4'-P energy: -33.906 tors. eta vs tors. theta energy: -52.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -523.332924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.332924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.332924 (E_RNA) where: Base-Base interactions energy: -311.446 where: short stacking energy: -141.704 Base-Backbone interact. energy: 0.679 local terms energy: -212.565402 where: bonds (distance) C4'-P energy: -42.695 bonds (distance) P-C4' energy: -41.798 flat angles C4'-P-C4' energy: -53.002 flat angles P-C4'-P energy: -34.428 tors. eta vs tors. theta energy: -40.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -542.045860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.045860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.045860 (E_RNA) where: Base-Base interactions energy: -346.555 where: short stacking energy: -159.845 Base-Backbone interact. energy: 0.516 local terms energy: -196.006869 where: bonds (distance) C4'-P energy: -42.574 bonds (distance) P-C4' energy: -26.969 flat angles C4'-P-C4' energy: -50.918 flat angles P-C4'-P energy: -39.221 tors. eta vs tors. theta energy: -36.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -227.607555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.607555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.607555 (E_RNA) where: Base-Base interactions energy: -96.877 where: short stacking energy: -79.778 Base-Backbone interact. energy: -1.569 local terms energy: -129.161496 where: bonds (distance) C4'-P energy: -35.417 bonds (distance) P-C4' energy: -43.609 flat angles C4'-P-C4' energy: -20.015 flat angles P-C4'-P energy: -24.460 tors. eta vs tors. theta energy: -5.661 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: 4 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -251.398939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.398939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.398939 (E_RNA) where: Base-Base interactions energy: -106.265 where: short stacking energy: -86.784 Base-Backbone interact. energy: -0.629 local terms energy: -144.504991 where: bonds (distance) C4'-P energy: -35.156 bonds (distance) P-C4' energy: -46.302 flat angles C4'-P-C4' energy: -36.895 flat angles P-C4'-P energy: -24.750 tors. eta vs tors. theta energy: -1.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -882.702868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.702868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.702868 (E_RNA) where: Base-Base interactions energy: -594.286 where: short stacking energy: -258.209 Base-Backbone interact. energy: -0.778 local terms energy: -287.638776 where: bonds (distance) C4'-P energy: -51.179 bonds (distance) P-C4' energy: -50.982 flat angles C4'-P-C4' energy: -57.061 flat angles P-C4'-P energy: -49.020 tors. eta vs tors. theta energy: -79.396 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: 2, replica: 3 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -903.318812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.318812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.318812 (E_RNA) where: Base-Base interactions energy: -637.022 where: short stacking energy: -270.947 Base-Backbone interact. energy: -2.013 local terms energy: -264.282961 where: bonds (distance) C4'-P energy: -50.413 bonds (distance) P-C4' energy: -46.153 flat angles C4'-P-C4' energy: -62.579 flat angles P-C4'-P energy: -31.353 tors. eta vs tors. theta energy: -73.785 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: 3, replica: 5 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -786.035677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.035677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.035677 (E_RNA) where: Base-Base interactions energy: -518.633 where: short stacking energy: -219.484 Base-Backbone interact. energy: 0.069 local terms energy: -267.471329 where: bonds (distance) C4'-P energy: -45.495 bonds (distance) P-C4' energy: -56.237 flat angles C4'-P-C4' energy: -53.143 flat angles P-C4'-P energy: -43.764 tors. eta vs tors. theta energy: -68.833 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: 6 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -776.195882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.195882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.195882 (E_RNA) where: Base-Base interactions energy: -515.103 where: short stacking energy: -223.518 Base-Backbone interact. energy: -0.367 local terms energy: -260.726063 where: bonds (distance) C4'-P energy: -45.711 bonds (distance) P-C4' energy: -54.331 flat angles C4'-P-C4' energy: -56.471 flat angles P-C4'-P energy: -38.972 tors. eta vs tors. theta energy: -65.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -740.467721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.467721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.467721 (E_RNA) where: Base-Base interactions energy: -521.035 where: short stacking energy: -223.024 Base-Backbone interact. energy: -0.620 local terms energy: -218.812061 where: bonds (distance) C4'-P energy: -45.926 bonds (distance) P-C4' energy: -43.484 flat angles C4'-P-C4' energy: -41.435 flat angles P-C4'-P energy: -29.395 tors. eta vs tors. theta energy: -58.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -668.893956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.893956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.893956 (E_RNA) where: Base-Base interactions energy: -426.987 where: short stacking energy: -186.347 Base-Backbone interact. energy: -0.670 local terms energy: -241.236293 where: bonds (distance) C4'-P energy: -47.657 bonds (distance) P-C4' energy: -49.425 flat angles C4'-P-C4' energy: -49.108 flat angles P-C4'-P energy: -40.984 tors. eta vs tors. theta energy: -54.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -517.071168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.071168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.071168 (E_RNA) where: Base-Base interactions energy: -342.676 where: short stacking energy: -130.397 Base-Backbone interact. energy: 1.598 local terms energy: -175.992931 where: bonds (distance) C4'-P energy: -42.023 bonds (distance) P-C4' energy: -41.154 flat angles C4'-P-C4' energy: -44.148 flat angles P-C4'-P energy: -23.599 tors. eta vs tors. theta energy: -25.068 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: 8, replica: 7 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -539.012539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.012539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.012539 (E_RNA) where: Base-Base interactions energy: -334.114 where: short stacking energy: -145.241 Base-Backbone interact. energy: -1.209 local terms energy: -203.689284 where: bonds (distance) C4'-P energy: -47.931 bonds (distance) P-C4' energy: -45.037 flat angles C4'-P-C4' energy: -44.385 flat angles P-C4'-P energy: -30.965 tors. eta vs tors. theta energy: -35.371 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: 2 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -256.138522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.138522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.138522 (E_RNA) where: Base-Base interactions energy: -105.207 where: short stacking energy: -70.660 Base-Backbone interact. energy: -0.915 local terms energy: -150.016167 where: bonds (distance) C4'-P energy: -39.743 bonds (distance) P-C4' energy: -50.202 flat angles C4'-P-C4' energy: -40.633 flat angles P-C4'-P energy: -20.143 tors. eta vs tors. theta energy: 0.704 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: 4 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -227.155850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.155850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.155850 (E_RNA) where: Base-Base interactions energy: -68.767 where: short stacking energy: -61.727 Base-Backbone interact. energy: -1.063 local terms energy: -157.325367 where: bonds (distance) C4'-P energy: -52.661 bonds (distance) P-C4' energy: -44.115 flat angles C4'-P-C4' energy: -41.361 flat angles P-C4'-P energy: -26.058 tors. eta vs tors. theta energy: 6.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -901.361224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.361224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.361224 (E_RNA) where: Base-Base interactions energy: -616.242 where: short stacking energy: -264.747 Base-Backbone interact. energy: -0.910 local terms energy: -284.209941 where: bonds (distance) C4'-P energy: -52.517 bonds (distance) P-C4' energy: -57.221 flat angles C4'-P-C4' energy: -55.588 flat angles P-C4'-P energy: -37.014 tors. eta vs tors. theta energy: -81.870 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: 3 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -903.782685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.782685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.782685 (E_RNA) where: Base-Base interactions energy: -630.796 where: short stacking energy: -256.370 Base-Backbone interact. energy: -1.411 local terms energy: -271.575911 where: bonds (distance) C4'-P energy: -51.662 bonds (distance) P-C4' energy: -49.351 flat angles C4'-P-C4' energy: -61.257 flat angles P-C4'-P energy: -36.966 tors. eta vs tors. theta energy: -72.339 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: 5 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -808.547694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.547694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.547694 (E_RNA) where: Base-Base interactions energy: -541.017 where: short stacking energy: -249.649 Base-Backbone interact. energy: -2.210 local terms energy: -265.321103 where: bonds (distance) C4'-P energy: -45.851 bonds (distance) P-C4' energy: -45.944 flat angles C4'-P-C4' energy: -56.922 flat angles P-C4'-P energy: -42.073 tors. eta vs tors. theta energy: -74.532 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: 6 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -808.488935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.488935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.488935 (E_RNA) where: Base-Base interactions energy: -554.147 where: short stacking energy: -223.902 Base-Backbone interact. energy: -0.568 local terms energy: -253.773228 where: bonds (distance) C4'-P energy: -49.361 bonds (distance) P-C4' energy: -45.875 flat angles C4'-P-C4' energy: -55.562 flat angles P-C4'-P energy: -39.560 tors. eta vs tors. theta energy: -63.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -760.694095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.694095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.694095 (E_RNA) where: Base-Base interactions energy: -513.820 where: short stacking energy: -232.747 Base-Backbone interact. energy: -1.454 local terms energy: -245.419793 where: bonds (distance) C4'-P energy: -47.282 bonds (distance) P-C4' energy: -43.871 flat angles C4'-P-C4' energy: -56.552 flat angles P-C4'-P energy: -33.404 tors. eta vs tors. theta energy: -64.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -649.311391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.311391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.311391 (E_RNA) where: Base-Base interactions energy: -426.432 where: short stacking energy: -199.733 Base-Backbone interact. energy: -0.991 local terms energy: -221.888115 where: bonds (distance) C4'-P energy: -44.910 bonds (distance) P-C4' energy: -43.682 flat angles C4'-P-C4' energy: -48.358 flat angles P-C4'-P energy: -29.626 tors. eta vs tors. theta energy: -55.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -537.961925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.961925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.961925 (E_RNA) where: Base-Base interactions energy: -340.635 where: short stacking energy: -158.597 Base-Backbone interact. energy: -1.582 local terms energy: -195.745226 where: bonds (distance) C4'-P energy: -43.974 bonds (distance) P-C4' energy: -49.060 flat angles C4'-P-C4' energy: -38.090 flat angles P-C4'-P energy: -31.517 tors. eta vs tors. theta energy: -33.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -488.624055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.624055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.624055 (E_RNA) where: Base-Base interactions energy: -300.695 where: short stacking energy: -139.879 Base-Backbone interact. energy: -1.174 local terms energy: -186.755146 where: bonds (distance) C4'-P energy: -42.448 bonds (distance) P-C4' energy: -47.594 flat angles C4'-P-C4' energy: -38.739 flat angles P-C4'-P energy: -34.570 tors. eta vs tors. theta energy: -23.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -248.623039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.623039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.623039 (E_RNA) where: Base-Base interactions energy: -94.420 where: short stacking energy: -77.244 Base-Backbone interact. energy: 0.501 local terms energy: -154.703708 where: bonds (distance) C4'-P energy: -46.017 bonds (distance) P-C4' energy: -49.124 flat angles C4'-P-C4' energy: -30.343 flat angles P-C4'-P energy: -25.233 tors. eta vs tors. theta energy: -3.987 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: 4 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -226.624992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.624992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.624992 (E_RNA) where: Base-Base interactions energy: -66.182 where: short stacking energy: -65.108 Base-Backbone interact. energy: -0.366 local terms energy: -160.077333 where: bonds (distance) C4'-P energy: -46.261 bonds (distance) P-C4' energy: -41.702 flat angles C4'-P-C4' energy: -46.953 flat angles P-C4'-P energy: -26.905 tors. eta vs tors. theta energy: 1.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -893.162774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.162774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.162774 (E_RNA) where: Base-Base interactions energy: -607.428 where: short stacking energy: -255.495 Base-Backbone interact. energy: -3.594 local terms energy: -282.140366 where: bonds (distance) C4'-P energy: -50.447 bonds (distance) P-C4' energy: -57.458 flat angles C4'-P-C4' energy: -53.696 flat angles P-C4'-P energy: -36.406 tors. eta vs tors. theta energy: -84.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -891.856470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.856470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.856470 (E_RNA) where: Base-Base interactions energy: -629.732 where: short stacking energy: -264.593 Base-Backbone interact. energy: -0.842 local terms energy: -261.281913 where: bonds (distance) C4'-P energy: -51.119 bonds (distance) P-C4' energy: -43.746 flat angles C4'-P-C4' energy: -53.254 flat angles P-C4'-P energy: -39.359 tors. eta vs tors. theta energy: -73.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -781.198849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.198849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.198849 (E_RNA) where: Base-Base interactions energy: -537.667 where: short stacking energy: -251.479 Base-Backbone interact. energy: -1.912 local terms energy: -241.619309 where: bonds (distance) C4'-P energy: -39.737 bonds (distance) P-C4' energy: -58.346 flat angles C4'-P-C4' energy: -53.116 flat angles P-C4'-P energy: -25.930 tors. eta vs tors. theta energy: -64.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -778.712877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.712877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.712877 (E_RNA) where: Base-Base interactions energy: -508.854 where: short stacking energy: -217.031 Base-Backbone interact. energy: -0.411 local terms energy: -269.447411 where: bonds (distance) C4'-P energy: -53.151 bonds (distance) P-C4' energy: -49.502 flat angles C4'-P-C4' energy: -59.963 flat angles P-C4'-P energy: -42.881 tors. eta vs tors. theta energy: -63.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -760.109414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.109414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.109414 (E_RNA) where: Base-Base interactions energy: -523.278 where: short stacking energy: -215.763 Base-Backbone interact. energy: -0.592 local terms energy: -236.239002 where: bonds (distance) C4'-P energy: -47.449 bonds (distance) P-C4' energy: -38.348 flat angles C4'-P-C4' energy: -49.550 flat angles P-C4'-P energy: -33.787 tors. eta vs tors. theta energy: -67.106 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: 1 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -648.750821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.750821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.750821 (E_RNA) where: Base-Base interactions energy: -413.615 where: short stacking energy: -181.363 Base-Backbone interact. energy: 1.313 local terms energy: -236.448860 where: bonds (distance) C4'-P energy: -40.598 bonds (distance) P-C4' energy: -51.150 flat angles C4'-P-C4' energy: -52.188 flat angles P-C4'-P energy: -39.856 tors. eta vs tors. theta energy: -52.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -537.138056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.138056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.138056 (E_RNA) where: Base-Base interactions energy: -336.985 where: short stacking energy: -163.749 Base-Backbone interact. energy: -0.385 local terms energy: -199.767658 where: bonds (distance) C4'-P energy: -46.126 bonds (distance) P-C4' energy: -43.486 flat angles C4'-P-C4' energy: -45.567 flat angles P-C4'-P energy: -30.852 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: 8, replica: 10 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -495.045352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.045352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.045352 (E_RNA) where: Base-Base interactions energy: -317.790 where: short stacking energy: -145.759 Base-Backbone interact. energy: -0.521 local terms energy: -176.734919 where: bonds (distance) C4'-P energy: -37.813 bonds (distance) P-C4' energy: -39.828 flat angles C4'-P-C4' energy: -46.253 flat angles P-C4'-P energy: -32.128 tors. eta vs tors. theta energy: -20.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -239.381511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.381511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.381511 (E_RNA) where: Base-Base interactions energy: -87.011 where: short stacking energy: -81.790 Base-Backbone interact. energy: -0.763 local terms energy: -151.607859 where: bonds (distance) C4'-P energy: -40.217 bonds (distance) P-C4' energy: -50.305 flat angles C4'-P-C4' energy: -43.669 flat angles P-C4'-P energy: -21.768 tors. eta vs tors. theta energy: 4.351 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: 10, replica: 4 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -218.080879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.080879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.080879 (E_RNA) where: Base-Base interactions energy: -80.529 where: short stacking energy: -64.587 Base-Backbone interact. energy: -1.989 local terms energy: -135.562724 where: bonds (distance) C4'-P energy: -39.960 bonds (distance) P-C4' energy: -39.625 flat angles C4'-P-C4' energy: -32.191 flat angles P-C4'-P energy: -19.013 tors. eta vs tors. theta energy: -4.774 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: 8 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -887.808024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.808024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.808024 (E_RNA) where: Base-Base interactions energy: -606.591 where: short stacking energy: -264.121 Base-Backbone interact. energy: -2.790 local terms energy: -278.426642 where: bonds (distance) C4'-P energy: -57.490 bonds (distance) P-C4' energy: -45.696 flat angles C4'-P-C4' energy: -54.997 flat angles P-C4'-P energy: -39.546 tors. eta vs tors. theta energy: -80.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -906.952717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.952717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.952717 (E_RNA) where: Base-Base interactions energy: -651.008 where: short stacking energy: -265.447 Base-Backbone interact. energy: -0.375 local terms energy: -255.570305 where: bonds (distance) C4'-P energy: -47.636 bonds (distance) P-C4' energy: -51.882 flat angles C4'-P-C4' energy: -52.892 flat angles P-C4'-P energy: -30.993 tors. eta vs tors. theta energy: -72.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -801.744639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.744639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.744639 (E_RNA) where: Base-Base interactions energy: -548.268 where: short stacking energy: -237.781 Base-Backbone interact. energy: 0.372 local terms energy: -253.848955 where: bonds (distance) C4'-P energy: -48.124 bonds (distance) P-C4' energy: -46.334 flat angles C4'-P-C4' energy: -45.772 flat angles P-C4'-P energy: -43.130 tors. eta vs tors. theta energy: -70.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -766.998946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.998946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.998946 (E_RNA) where: Base-Base interactions energy: -509.939 where: short stacking energy: -221.311 Base-Backbone interact. energy: -0.604 local terms energy: -256.455628 where: bonds (distance) C4'-P energy: -48.442 bonds (distance) P-C4' energy: -49.042 flat angles C4'-P-C4' energy: -60.919 flat angles P-C4'-P energy: -34.300 tors. eta vs tors. theta energy: -63.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -767.713519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.713519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.713519 (E_RNA) where: Base-Base interactions energy: -532.011 where: short stacking energy: -221.163 Base-Backbone interact. energy: -2.580 local terms energy: -233.122641 where: bonds (distance) C4'-P energy: -41.240 bonds (distance) P-C4' energy: -52.707 flat angles C4'-P-C4' energy: -51.820 flat angles P-C4'-P energy: -28.900 tors. eta vs tors. theta energy: -58.456 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: 1 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -630.399671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.399671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.399671 (E_RNA) where: Base-Base interactions energy: -408.322 where: short stacking energy: -188.046 Base-Backbone interact. energy: -0.881 local terms energy: -221.196385 where: bonds (distance) C4'-P energy: -38.185 bonds (distance) P-C4' energy: -41.372 flat angles C4'-P-C4' energy: -54.326 flat angles P-C4'-P energy: -41.684 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: 7, replica: 10 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -537.679089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.679089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.679089 (E_RNA) where: Base-Base interactions energy: -354.297 where: short stacking energy: -156.906 Base-Backbone interact. energy: -0.739 local terms energy: -182.642647 where: bonds (distance) C4'-P energy: -46.356 bonds (distance) P-C4' energy: -37.263 flat angles C4'-P-C4' energy: -42.816 flat angles P-C4'-P energy: -28.795 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: 8, replica: 7 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -511.148103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.148103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.148103 (E_RNA) where: Base-Base interactions energy: -328.122 where: short stacking energy: -147.143 Base-Backbone interact. energy: 2.223 local terms energy: -185.249611 where: bonds (distance) C4'-P energy: -44.745 bonds (distance) P-C4' energy: -41.102 flat angles C4'-P-C4' energy: -42.832 flat angles P-C4'-P energy: -28.251 tors. eta vs tors. theta energy: -28.319 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: 4 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -266.425987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.425987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.425987 (E_RNA) where: Base-Base interactions energy: -103.294 where: short stacking energy: -87.551 Base-Backbone interact. energy: -0.979 local terms energy: -162.153717 where: bonds (distance) C4'-P energy: -42.402 bonds (distance) P-C4' energy: -45.845 flat angles C4'-P-C4' energy: -30.203 flat angles P-C4'-P energy: -33.242 tors. eta vs tors. theta energy: -10.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -235.812429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.812429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.812429 (E_RNA) where: Base-Base interactions energy: -90.615 where: short stacking energy: -80.160 Base-Backbone interact. energy: 1.355 local terms energy: -146.552435 where: bonds (distance) C4'-P energy: -38.967 bonds (distance) P-C4' energy: -49.407 flat angles C4'-P-C4' energy: -32.955 flat angles P-C4'-P energy: -24.439 tors. eta vs tors. theta energy: -0.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -907.352323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.352323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.352323 (E_RNA) where: Base-Base interactions energy: -622.687 where: short stacking energy: -278.460 Base-Backbone interact. energy: -1.275 local terms energy: -283.389668 where: bonds (distance) C4'-P energy: -50.573 bonds (distance) P-C4' energy: -52.610 flat angles C4'-P-C4' energy: -56.381 flat angles P-C4'-P energy: -38.002 tors. eta vs tors. theta energy: -85.823 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: 2, replica: 3 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -909.648118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.648118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.648118 (E_RNA) where: Base-Base interactions energy: -641.433 where: short stacking energy: -266.732 Base-Backbone interact. energy: -0.796 local terms energy: -267.418977 where: bonds (distance) C4'-P energy: -48.853 bonds (distance) P-C4' energy: -52.417 flat angles C4'-P-C4' energy: -53.659 flat angles P-C4'-P energy: -38.492 tors. eta vs tors. theta energy: -73.998 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: 297 Temperature: 1.000000 Total energy: -794.307702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.307702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.307702 (E_RNA) where: Base-Base interactions energy: -530.648 where: short stacking energy: -226.811 Base-Backbone interact. energy: -1.335 local terms energy: -262.324465 where: bonds (distance) C4'-P energy: -52.139 bonds (distance) P-C4' energy: -51.324 flat angles C4'-P-C4' energy: -54.771 flat angles P-C4'-P energy: -30.403 tors. eta vs tors. theta energy: -73.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -782.979735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.979735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.979735 (E_RNA) where: Base-Base interactions energy: -528.973 where: short stacking energy: -208.523 Base-Backbone interact. energy: -1.603 local terms energy: -252.403567 where: bonds (distance) C4'-P energy: -48.067 bonds (distance) P-C4' energy: -41.111 flat angles C4'-P-C4' energy: -58.714 flat angles P-C4'-P energy: -44.257 tors. eta vs tors. theta energy: -60.255 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: 9 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -766.730726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.730726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.730726 (E_RNA) where: Base-Base interactions energy: -541.305 where: short stacking energy: -218.905 Base-Backbone interact. energy: -0.468 local terms energy: -224.957461 where: bonds (distance) C4'-P energy: -35.690 bonds (distance) P-C4' energy: -49.294 flat angles C4'-P-C4' energy: -42.600 flat angles P-C4'-P energy: -36.201 tors. eta vs tors. theta energy: -61.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -647.705434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.705434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.705434 (E_RNA) where: Base-Base interactions energy: -420.971 where: short stacking energy: -217.013 Base-Backbone interact. energy: 2.958 local terms energy: -229.692750 where: bonds (distance) C4'-P energy: -45.904 bonds (distance) P-C4' energy: -48.300 flat angles C4'-P-C4' energy: -55.312 flat angles P-C4'-P energy: -24.724 tors. eta vs tors. theta energy: -55.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -515.829284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.829284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.829284 (E_RNA) where: Base-Base interactions energy: -330.089 where: short stacking energy: -143.169 Base-Backbone interact. energy: -1.551 local terms energy: -184.188575 where: bonds (distance) C4'-P energy: -48.804 bonds (distance) P-C4' energy: -49.449 flat angles C4'-P-C4' energy: -39.547 flat angles P-C4'-P energy: -18.233 tors. eta vs tors. theta energy: -28.155 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: 7 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -505.170689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.170689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.170689 (E_RNA) where: Base-Base interactions energy: -330.013 where: short stacking energy: -153.088 Base-Backbone interact. energy: -0.590 local terms energy: -174.567023 where: bonds (distance) C4'-P energy: -30.497 bonds (distance) P-C4' energy: -44.095 flat angles C4'-P-C4' energy: -38.272 flat angles P-C4'-P energy: -26.415 tors. eta vs tors. theta energy: -35.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -243.028773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.028773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.028773 (E_RNA) where: Base-Base interactions energy: -86.664 where: short stacking energy: -72.525 Base-Backbone interact. energy: 1.134 local terms energy: -157.498396 where: bonds (distance) C4'-P energy: -40.805 bonds (distance) P-C4' energy: -48.440 flat angles C4'-P-C4' energy: -40.459 flat angles P-C4'-P energy: -25.474 tors. eta vs tors. theta energy: -2.320 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: 2 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -213.254231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.254231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.254231 (E_RNA) where: Base-Base interactions energy: -66.092 where: short stacking energy: -63.090 Base-Backbone interact. energy: -1.489 local terms energy: -145.673131 where: bonds (distance) C4'-P energy: -45.928 bonds (distance) P-C4' energy: -54.552 flat angles C4'-P-C4' energy: -36.247 flat angles P-C4'-P energy: -16.678 tors. eta vs tors. theta energy: 7.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -913.103541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.103541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.103541 (E_RNA) where: Base-Base interactions energy: -647.732 where: short stacking energy: -260.035 Base-Backbone interact. energy: -1.089 local terms energy: -264.282382 where: bonds (distance) C4'-P energy: -47.787 bonds (distance) P-C4' energy: -50.855 flat angles C4'-P-C4' energy: -58.454 flat angles P-C4'-P energy: -40.110 tors. eta vs tors. theta energy: -67.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -877.291229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.291229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.291229 (E_RNA) where: Base-Base interactions energy: -608.699 where: short stacking energy: -259.828 Base-Backbone interact. energy: -0.793 local terms energy: -267.799634 where: bonds (distance) C4'-P energy: -42.616 bonds (distance) P-C4' energy: -54.704 flat angles C4'-P-C4' energy: -50.532 flat angles P-C4'-P energy: -39.230 tors. eta vs tors. theta energy: -80.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -787.707967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.707967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.707967 (E_RNA) where: Base-Base interactions energy: -519.285 where: short stacking energy: -228.586 Base-Backbone interact. energy: -1.389 local terms energy: -267.034343 where: bonds (distance) C4'-P energy: -48.064 bonds (distance) P-C4' energy: -51.699 flat angles C4'-P-C4' energy: -61.318 flat angles P-C4'-P energy: -35.911 tors. eta vs tors. theta energy: -70.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -771.188537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.188537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.188537 (E_RNA) where: Base-Base interactions energy: -524.982 where: short stacking energy: -256.838 Base-Backbone interact. energy: -1.453 local terms energy: -244.754404 where: bonds (distance) C4'-P energy: -39.025 bonds (distance) P-C4' energy: -46.875 flat angles C4'-P-C4' energy: -48.564 flat angles P-C4'-P energy: -39.071 tors. eta vs tors. theta energy: -71.220 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: 9 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -772.627214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.627214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.627214 (E_RNA) where: Base-Base interactions energy: -538.176 where: short stacking energy: -224.600 Base-Backbone interact. energy: -1.283 local terms energy: -233.168312 where: bonds (distance) C4'-P energy: -46.887 bonds (distance) P-C4' energy: -42.013 flat angles C4'-P-C4' energy: -57.787 flat angles P-C4'-P energy: -27.689 tors. eta vs tors. theta energy: -58.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -638.773385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.773385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.773385 (E_RNA) where: Base-Base interactions energy: -409.540 where: short stacking energy: -176.476 Base-Backbone interact. energy: 0.539 local terms energy: -229.772990 where: bonds (distance) C4'-P energy: -43.285 bonds (distance) P-C4' energy: -53.535 flat angles C4'-P-C4' energy: -48.471 flat angles P-C4'-P energy: -31.782 tors. eta vs tors. theta energy: -52.700 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: 7, replica: 7 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -561.710865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.710865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.710865 (E_RNA) where: Base-Base interactions energy: -355.811 where: short stacking energy: -176.715 Base-Backbone interact. energy: -0.483 local terms energy: -205.416848 where: bonds (distance) C4'-P energy: -32.489 bonds (distance) P-C4' energy: -47.733 flat angles C4'-P-C4' energy: -43.090 flat angles P-C4'-P energy: -29.349 tors. eta vs tors. theta energy: -52.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -496.592265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.592265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.592265 (E_RNA) where: Base-Base interactions energy: -312.352 where: short stacking energy: -142.491 Base-Backbone interact. energy: -0.588 local terms energy: -183.652149 where: bonds (distance) C4'-P energy: -44.687 bonds (distance) P-C4' energy: -39.794 flat angles C4'-P-C4' energy: -45.079 flat angles P-C4'-P energy: -27.181 tors. eta vs tors. theta energy: -26.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -264.759455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.759455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.759455 (E_RNA) where: Base-Base interactions energy: -121.724 where: short stacking energy: -76.828 Base-Backbone interact. energy: -0.197 local terms energy: -142.838895 where: bonds (distance) C4'-P energy: -47.628 bonds (distance) P-C4' energy: -33.998 flat angles C4'-P-C4' energy: -32.150 flat angles P-C4'-P energy: -28.054 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: 10, replica: 4 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -245.999657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.999657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.999657 (E_RNA) where: Base-Base interactions energy: -106.854 where: short stacking energy: -75.893 Base-Backbone interact. energy: -1.685 local terms energy: -137.460762 where: bonds (distance) C4'-P energy: -39.039 bonds (distance) P-C4' energy: -44.925 flat angles C4'-P-C4' energy: -26.614 flat angles P-C4'-P energy: -23.860 tors. eta vs tors. theta energy: -3.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -916.443078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.443078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.443078 (E_RNA) where: Base-Base interactions energy: -643.938 where: short stacking energy: -259.264 Base-Backbone interact. energy: -3.906 local terms energy: -268.599133 where: bonds (distance) C4'-P energy: -42.457 bonds (distance) P-C4' energy: -53.210 flat angles C4'-P-C4' energy: -56.433 flat angles P-C4'-P energy: -45.027 tors. eta vs tors. theta energy: -71.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -872.854546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.854546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.854546 (E_RNA) where: Base-Base interactions energy: -603.486 where: short stacking energy: -261.138 Base-Backbone interact. energy: -0.939 local terms energy: -268.429718 where: bonds (distance) C4'-P energy: -47.597 bonds (distance) P-C4' energy: -57.358 flat angles C4'-P-C4' energy: -61.639 flat angles P-C4'-P energy: -26.705 tors. eta vs tors. theta energy: -75.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -774.605874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.605874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.605874 (E_RNA) where: Base-Base interactions energy: -514.933 where: short stacking energy: -228.298 Base-Backbone interact. energy: 0.382 local terms energy: -260.054549 where: bonds (distance) C4'-P energy: -47.055 bonds (distance) P-C4' energy: -48.265 flat angles C4'-P-C4' energy: -56.490 flat angles P-C4'-P energy: -44.251 tors. eta vs tors. theta energy: -63.994 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: 9 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -802.856350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.856350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.856350 (E_RNA) where: Base-Base interactions energy: -543.045 where: short stacking energy: -230.206 Base-Backbone interact. energy: 0.163 local terms energy: -259.973726 where: bonds (distance) C4'-P energy: -51.716 bonds (distance) P-C4' energy: -56.927 flat angles C4'-P-C4' energy: -54.672 flat angles P-C4'-P energy: -37.846 tors. eta vs tors. theta energy: -58.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -741.405237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.405237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.405237 (E_RNA) where: Base-Base interactions energy: -493.684 where: short stacking energy: -218.786 Base-Backbone interact. energy: -0.973 local terms energy: -246.747683 where: bonds (distance) C4'-P energy: -42.389 bonds (distance) P-C4' energy: -49.610 flat angles C4'-P-C4' energy: -56.746 flat angles P-C4'-P energy: -38.830 tors. eta vs tors. theta energy: -59.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -680.523984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.523984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.523984 (E_RNA) where: Base-Base interactions energy: -436.328 where: short stacking energy: -192.611 Base-Backbone interact. energy: 2.560 local terms energy: -246.756028 where: bonds (distance) C4'-P energy: -56.427 bonds (distance) P-C4' energy: -51.808 flat angles C4'-P-C4' energy: -53.758 flat angles P-C4'-P energy: -30.258 tors. eta vs tors. theta energy: -54.505 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: 299 Temperature: 1.200000 Total energy: -546.184621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.184621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.184621 (E_RNA) where: Base-Base interactions energy: -335.838 where: short stacking energy: -159.618 Base-Backbone interact. energy: -0.420 local terms energy: -209.925671 where: bonds (distance) C4'-P energy: -41.878 bonds (distance) P-C4' energy: -56.359 flat angles C4'-P-C4' energy: -43.889 flat angles P-C4'-P energy: -31.007 tors. eta vs tors. theta energy: -36.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -497.112002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.112002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.112002 (E_RNA) where: Base-Base interactions energy: -298.425 where: short stacking energy: -137.623 Base-Backbone interact. energy: -2.702 local terms energy: -195.984913 where: bonds (distance) C4'-P energy: -49.783 bonds (distance) P-C4' energy: -54.142 flat angles C4'-P-C4' energy: -40.616 flat angles P-C4'-P energy: -28.123 tors. eta vs tors. theta energy: -23.322 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: 9, replica: 2 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -276.702277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.702277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.702277 (E_RNA) where: Base-Base interactions energy: -118.487 where: short stacking energy: -88.590 Base-Backbone interact. energy: 0.506 local terms energy: -158.721645 where: bonds (distance) C4'-P energy: -42.067 bonds (distance) P-C4' energy: -41.536 flat angles C4'-P-C4' energy: -45.746 flat angles P-C4'-P energy: -23.225 tors. eta vs tors. theta energy: -6.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -235.342057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.342057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.342057 (E_RNA) where: Base-Base interactions energy: -80.297 where: short stacking energy: -80.570 Base-Backbone interact. energy: -0.680 local terms energy: -154.364223 where: bonds (distance) C4'-P energy: -37.786 bonds (distance) P-C4' energy: -41.039 flat angles C4'-P-C4' energy: -41.669 flat angles P-C4'-P energy: -25.206 tors. eta vs tors. theta energy: -8.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -891.420796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.420796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.420796 (E_RNA) where: Base-Base interactions energy: -603.803 where: short stacking energy: -269.919 Base-Backbone interact. energy: -1.668 local terms energy: -285.950259 where: bonds (distance) C4'-P energy: -52.666 bonds (distance) P-C4' energy: -55.797 flat angles C4'-P-C4' energy: -59.559 flat angles P-C4'-P energy: -41.536 tors. eta vs tors. theta energy: -76.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -896.790826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.790826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.790826 (E_RNA) where: Base-Base interactions energy: -625.959 where: short stacking energy: -248.266 Base-Backbone interact. energy: -2.219 local terms energy: -268.613077 where: bonds (distance) C4'-P energy: -50.572 bonds (distance) P-C4' energy: -52.543 flat angles C4'-P-C4' energy: -54.294 flat angles P-C4'-P energy: -41.082 tors. eta vs tors. theta energy: -70.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -780.472212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.472212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.472212 (E_RNA) where: Base-Base interactions energy: -525.635 where: short stacking energy: -237.231 Base-Backbone interact. energy: 0.733 local terms energy: -255.569784 where: bonds (distance) C4'-P energy: -50.617 bonds (distance) P-C4' energy: -46.982 flat angles C4'-P-C4' energy: -55.854 flat angles P-C4'-P energy: -38.499 tors. eta vs tors. theta energy: -63.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -781.449454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.449454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.449454 (E_RNA) where: Base-Base interactions energy: -536.384 where: short stacking energy: -228.202 Base-Backbone interact. energy: -1.616 local terms energy: -243.449133 where: bonds (distance) C4'-P energy: -42.548 bonds (distance) P-C4' energy: -49.871 flat angles C4'-P-C4' energy: -54.618 flat angles P-C4'-P energy: -38.066 tors. eta vs tors. theta energy: -58.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -739.615435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.615435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.615435 (E_RNA) where: Base-Base interactions energy: -488.805 where: short stacking energy: -221.412 Base-Backbone interact. energy: 0.904 local terms energy: -251.714160 where: bonds (distance) C4'-P energy: -48.163 bonds (distance) P-C4' energy: -54.172 flat angles C4'-P-C4' energy: -53.374 flat angles P-C4'-P energy: -34.219 tors. eta vs tors. theta energy: -61.785 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: 1 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -699.796565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.796565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.796565 (E_RNA) where: Base-Base interactions energy: -459.571 where: short stacking energy: -205.525 Base-Backbone interact. energy: -0.858 local terms energy: -239.368026 where: bonds (distance) C4'-P energy: -37.885 bonds (distance) P-C4' energy: -57.144 flat angles C4'-P-C4' energy: -51.212 flat angles P-C4'-P energy: -31.486 tors. eta vs tors. theta energy: -61.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -549.526279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.526279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.526279 (E_RNA) where: Base-Base interactions energy: -358.791 where: short stacking energy: -170.572 Base-Backbone interact. energy: -1.118 local terms energy: -189.617702 where: bonds (distance) C4'-P energy: -48.025 bonds (distance) P-C4' energy: -42.635 flat angles C4'-P-C4' energy: -43.925 flat angles P-C4'-P energy: -25.316 tors. eta vs tors. theta energy: -29.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -476.333649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.333649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.333649 (E_RNA) where: Base-Base interactions energy: -298.468 where: short stacking energy: -125.766 Base-Backbone interact. energy: -1.520 local terms energy: -176.345466 where: bonds (distance) C4'-P energy: -36.206 bonds (distance) P-C4' energy: -51.977 flat angles C4'-P-C4' energy: -38.821 flat angles P-C4'-P energy: -30.328 tors. eta vs tors. theta energy: -19.013 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: 9, replica: 2 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -240.358442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.358442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.358442 (E_RNA) where: Base-Base interactions energy: -92.866 where: short stacking energy: -89.612 Base-Backbone interact. energy: -0.952 local terms energy: -146.540021 where: bonds (distance) C4'-P energy: -38.234 bonds (distance) P-C4' energy: -46.504 flat angles C4'-P-C4' energy: -34.598 flat angles P-C4'-P energy: -23.882 tors. eta vs tors. theta energy: -3.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -223.181865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.181865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.181865 (E_RNA) where: Base-Base interactions energy: -92.060 where: short stacking energy: -49.947 Base-Backbone interact. energy: 1.437 local terms energy: -132.558482 where: bonds (distance) C4'-P energy: -38.351 bonds (distance) P-C4' energy: -32.946 flat angles C4'-P-C4' energy: -33.753 flat angles P-C4'-P energy: -34.437 tors. eta vs tors. theta energy: 6.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -884.293931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.293931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.293931 (E_RNA) where: Base-Base interactions energy: -605.749 where: short stacking energy: -260.225 Base-Backbone interact. energy: -3.303 local terms energy: -275.241762 where: bonds (distance) C4'-P energy: -51.218 bonds (distance) P-C4' energy: -49.690 flat angles C4'-P-C4' energy: -61.192 flat angles P-C4'-P energy: -29.501 tors. eta vs tors. theta energy: -83.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -891.066082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.066082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.066082 (E_RNA) where: Base-Base interactions energy: -637.025 where: short stacking energy: -257.092 Base-Backbone interact. energy: -0.186 local terms energy: -253.854805 where: bonds (distance) C4'-P energy: -39.616 bonds (distance) P-C4' energy: -54.666 flat angles C4'-P-C4' energy: -49.363 flat angles P-C4'-P energy: -41.369 tors. eta vs tors. theta energy: -68.841 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: 6 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -760.802785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.802785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.802785 (E_RNA) where: Base-Base interactions energy: -503.797 where: short stacking energy: -219.762 Base-Backbone interact. energy: -0.752 local terms energy: -256.253775 where: bonds (distance) C4'-P energy: -46.318 bonds (distance) P-C4' energy: -52.754 flat angles C4'-P-C4' energy: -58.163 flat angles P-C4'-P energy: -36.519 tors. eta vs tors. theta energy: -62.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -762.096832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.096832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.096832 (E_RNA) where: Base-Base interactions energy: -497.169 where: short stacking energy: -222.395 Base-Backbone interact. energy: -0.963 local terms energy: -263.963960 where: bonds (distance) C4'-P energy: -49.652 bonds (distance) P-C4' energy: -55.462 flat angles C4'-P-C4' energy: -56.386 flat angles P-C4'-P energy: -36.281 tors. eta vs tors. theta energy: -66.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -771.643466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.643466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.643466 (E_RNA) where: Base-Base interactions energy: -534.384 where: short stacking energy: -229.991 Base-Backbone interact. energy: 1.324 local terms energy: -238.583431 where: bonds (distance) C4'-P energy: -41.909 bonds (distance) P-C4' energy: -43.158 flat angles C4'-P-C4' energy: -53.930 flat angles P-C4'-P energy: -34.981 tors. eta vs tors. theta energy: -64.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -658.029271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.029271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.029271 (E_RNA) where: Base-Base interactions energy: -424.291 where: short stacking energy: -191.814 Base-Backbone interact. energy: -0.792 local terms energy: -232.946702 where: bonds (distance) C4'-P energy: -46.266 bonds (distance) P-C4' energy: -50.183 flat angles C4'-P-C4' energy: -56.124 flat angles P-C4'-P energy: -26.783 tors. eta vs tors. theta energy: -53.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -545.410311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.410311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.410311 (E_RNA) where: Base-Base interactions energy: -350.709 where: short stacking energy: -149.072 Base-Backbone interact. energy: 2.019 local terms energy: -196.720672 where: bonds (distance) C4'-P energy: -40.799 bonds (distance) P-C4' energy: -52.095 flat angles C4'-P-C4' energy: -40.344 flat angles P-C4'-P energy: -29.761 tors. eta vs tors. theta energy: -33.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -437.678397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.678397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.678397 (E_RNA) where: Base-Base interactions energy: -251.763 where: short stacking energy: -127.648 Base-Backbone interact. energy: -0.563 local terms energy: -185.352481 where: bonds (distance) C4'-P energy: -40.709 bonds (distance) P-C4' energy: -41.206 flat angles C4'-P-C4' energy: -41.980 flat angles P-C4'-P energy: -37.153 tors. eta vs tors. theta energy: -24.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -236.376286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.376286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.376286 (E_RNA) where: Base-Base interactions energy: -90.014 where: short stacking energy: -78.423 Base-Backbone interact. energy: 0.861 local terms energy: -147.223178 where: bonds (distance) C4'-P energy: -41.801 bonds (distance) P-C4' energy: -39.438 flat angles C4'-P-C4' energy: -39.450 flat angles P-C4'-P energy: -24.179 tors. eta vs tors. theta energy: -2.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -230.329274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.329274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.329274 (E_RNA) where: Base-Base interactions energy: -103.299 where: short stacking energy: -73.692 Base-Backbone interact. energy: -0.285 local terms energy: -126.744911 where: bonds (distance) C4'-P energy: -42.497 bonds (distance) P-C4' energy: -41.800 flat angles C4'-P-C4' energy: -37.550 flat angles P-C4'-P energy: -12.584 tors. eta vs tors. theta energy: 7.686 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: 3 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -922.530719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.530719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.530719 (E_RNA) where: Base-Base interactions energy: -647.011 where: short stacking energy: -262.772 Base-Backbone interact. energy: -1.063 local terms energy: -274.457047 where: bonds (distance) C4'-P energy: -46.197 bonds (distance) P-C4' energy: -55.846 flat angles C4'-P-C4' energy: -53.681 flat angles P-C4'-P energy: -47.698 tors. eta vs tors. theta energy: -71.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -870.912494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.912494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.912494 (E_RNA) where: Base-Base interactions energy: -611.715 where: short stacking energy: -269.486 Base-Backbone interact. energy: 0.587 local terms energy: -259.785446 where: bonds (distance) C4'-P energy: -42.384 bonds (distance) P-C4' energy: -52.336 flat angles C4'-P-C4' energy: -58.034 flat angles P-C4'-P energy: -27.311 tors. eta vs tors. theta energy: -79.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -807.686293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.686293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.686293 (E_RNA) where: Base-Base interactions energy: -566.025 where: short stacking energy: -243.259 Base-Backbone interact. energy: -0.971 local terms energy: -240.689349 where: bonds (distance) C4'-P energy: -41.318 bonds (distance) P-C4' energy: -36.610 flat angles C4'-P-C4' energy: -56.321 flat angles P-C4'-P energy: -38.613 tors. eta vs tors. theta energy: -67.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -706.861019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.861019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.861019 (E_RNA) where: Base-Base interactions energy: -457.568 where: short stacking energy: -201.593 Base-Backbone interact. energy: -3.381 local terms energy: -245.912766 where: bonds (distance) C4'-P energy: -43.086 bonds (distance) P-C4' energy: -50.064 flat angles C4'-P-C4' energy: -52.685 flat angles P-C4'-P energy: -37.228 tors. eta vs tors. theta energy: -62.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -778.209778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.209778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.209778 (E_RNA) where: Base-Base interactions energy: -553.763 where: short stacking energy: -230.453 Base-Backbone interact. energy: 2.416 local terms energy: -226.862176 where: bonds (distance) C4'-P energy: -40.646 bonds (distance) P-C4' energy: -41.835 flat angles C4'-P-C4' energy: -57.537 flat angles P-C4'-P energy: -30.212 tors. eta vs tors. theta energy: -56.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -670.159787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.159787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.159787 (E_RNA) where: Base-Base interactions energy: -448.121 where: short stacking energy: -205.468 Base-Backbone interact. energy: -0.997 local terms energy: -221.041862 where: bonds (distance) C4'-P energy: -42.221 bonds (distance) P-C4' energy: -44.675 flat angles C4'-P-C4' energy: -53.406 flat angles P-C4'-P energy: -25.609 tors. eta vs tors. theta energy: -55.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -576.312930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.312930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.312930 (E_RNA) where: Base-Base interactions energy: -378.928 where: short stacking energy: -165.891 Base-Backbone interact. energy: -0.688 local terms energy: -196.697643 where: bonds (distance) C4'-P energy: -41.354 bonds (distance) P-C4' energy: -55.880 flat angles C4'-P-C4' energy: -45.646 flat angles P-C4'-P energy: -20.816 tors. eta vs tors. theta energy: -33.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -432.994332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.994332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.994332 (E_RNA) where: Base-Base interactions energy: -269.764 where: short stacking energy: -124.944 Base-Backbone interact. energy: -1.956 local terms energy: -161.274584 where: bonds (distance) C4'-P energy: -40.302 bonds (distance) P-C4' energy: -35.163 flat angles C4'-P-C4' energy: -42.952 flat angles P-C4'-P energy: -17.876 tors. eta vs tors. theta energy: -24.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -286.556502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.556502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.556502 (E_RNA) where: Base-Base interactions energy: -130.373 where: short stacking energy: -83.509 Base-Backbone interact. energy: -0.309 local terms energy: -155.874764 where: bonds (distance) C4'-P energy: -37.406 bonds (distance) P-C4' energy: -41.751 flat angles C4'-P-C4' energy: -44.252 flat angles P-C4'-P energy: -35.640 tors. eta vs tors. theta energy: 3.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -220.240827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.240827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.240827 (E_RNA) where: Base-Base interactions energy: -59.734 where: short stacking energy: -53.970 Base-Backbone interact. energy: 0.999 local terms energy: -161.505896 where: bonds (distance) C4'-P energy: -41.235 bonds (distance) P-C4' energy: -53.223 flat angles C4'-P-C4' energy: -35.016 flat angles P-C4'-P energy: -33.715 tors. eta vs tors. theta energy: 1.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -906.489738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.489738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.489738 (E_RNA) where: Base-Base interactions energy: -633.928 where: short stacking energy: -257.438 Base-Backbone interact. energy: -1.924 local terms energy: -270.637332 where: bonds (distance) C4'-P energy: -54.370 bonds (distance) P-C4' energy: -49.518 flat angles C4'-P-C4' energy: -56.855 flat angles P-C4'-P energy: -40.307 tors. eta vs tors. theta energy: -69.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -867.097092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.097092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.097092 (E_RNA) where: Base-Base interactions energy: -600.652 where: short stacking energy: -255.951 Base-Backbone interact. energy: -0.306 local terms energy: -266.139197 where: bonds (distance) C4'-P energy: -43.031 bonds (distance) P-C4' energy: -51.110 flat angles C4'-P-C4' energy: -56.246 flat angles P-C4'-P energy: -35.983 tors. eta vs tors. theta energy: -79.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -779.313663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.313663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.313663 (E_RNA) where: Base-Base interactions energy: -513.235 where: short stacking energy: -235.231 Base-Backbone interact. energy: -1.386 local terms energy: -264.692956 where: bonds (distance) C4'-P energy: -48.931 bonds (distance) P-C4' energy: -52.517 flat angles C4'-P-C4' energy: -56.896 flat angles P-C4'-P energy: -39.693 tors. eta vs tors. theta energy: -66.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -789.636835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.636835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.636835 (E_RNA) where: Base-Base interactions energy: -534.802 where: short stacking energy: -234.782 Base-Backbone interact. energy: -0.631 local terms energy: -254.203676 where: bonds (distance) C4'-P energy: -56.948 bonds (distance) P-C4' energy: -41.748 flat angles C4'-P-C4' energy: -48.732 flat angles P-C4'-P energy: -36.978 tors. eta vs tors. theta energy: -69.799 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: 303 Temperature: 1.100000 Total energy: -693.751969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.751969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.751969 (E_RNA) where: Base-Base interactions energy: -458.705 where: short stacking energy: -222.778 Base-Backbone interact. energy: 6.713 local terms energy: -241.759797 where: bonds (distance) C4'-P energy: -48.099 bonds (distance) P-C4' energy: -44.158 flat angles C4'-P-C4' energy: -54.834 flat angles P-C4'-P energy: -30.664 tors. eta vs tors. theta energy: -64.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -651.293436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.293436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.293436 (E_RNA) where: Base-Base interactions energy: -418.613 where: short stacking energy: -192.955 Base-Backbone interact. energy: 1.597 local terms energy: -234.277720 where: bonds (distance) C4'-P energy: -49.958 bonds (distance) P-C4' energy: -53.678 flat angles C4'-P-C4' energy: -47.497 flat angles P-C4'-P energy: -29.916 tors. eta vs tors. theta energy: -53.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -600.847607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.847607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.847607 (E_RNA) where: Base-Base interactions energy: -396.235 where: short stacking energy: -175.571 Base-Backbone interact. energy: 0.030 local terms energy: -204.642511 where: bonds (distance) C4'-P energy: -40.436 bonds (distance) P-C4' energy: -43.283 flat angles C4'-P-C4' energy: -45.420 flat angles P-C4'-P energy: -29.849 tors. eta vs tors. theta energy: -45.655 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: 303 Temperature: 1.250000 Total energy: -449.983407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.983407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.983407 (E_RNA) where: Base-Base interactions energy: -264.623 where: short stacking energy: -138.565 Base-Backbone interact. energy: -0.365 local terms energy: -184.995644 where: bonds (distance) C4'-P energy: -44.021 bonds (distance) P-C4' energy: -52.330 flat angles C4'-P-C4' energy: -45.823 flat angles P-C4'-P energy: -25.442 tors. eta vs tors. theta energy: -17.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -321.853342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.853342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.853342 (E_RNA) where: Base-Base interactions energy: -155.579 where: short stacking energy: -86.458 Base-Backbone interact. energy: -1.155 local terms energy: -165.119730 where: bonds (distance) C4'-P energy: -41.918 bonds (distance) P-C4' energy: -41.283 flat angles C4'-P-C4' energy: -45.343 flat angles P-C4'-P energy: -30.926 tors. eta vs tors. theta energy: -5.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -223.999567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.999567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.999567 (E_RNA) where: Base-Base interactions energy: -65.082 where: short stacking energy: -54.350 Base-Backbone interact. energy: 1.981 local terms energy: -160.898427 where: bonds (distance) C4'-P energy: -43.882 bonds (distance) P-C4' energy: -44.521 flat angles C4'-P-C4' energy: -48.758 flat angles P-C4'-P energy: -30.442 tors. eta vs tors. theta energy: 6.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -867.375865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.375865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.375865 (E_RNA) where: Base-Base interactions energy: -591.732 where: short stacking energy: -255.654 Base-Backbone interact. energy: -1.279 local terms energy: -274.365083 where: bonds (distance) C4'-P energy: -50.856 bonds (distance) P-C4' energy: -59.593 flat angles C4'-P-C4' energy: -58.422 flat angles P-C4'-P energy: -30.325 tors. eta vs tors. theta energy: -75.168 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: 3 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -895.578889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.578889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.578889 (E_RNA) where: Base-Base interactions energy: -633.666 where: short stacking energy: -262.873 Base-Backbone interact. energy: 2.674 local terms energy: -264.587644 where: bonds (distance) C4'-P energy: -52.867 bonds (distance) P-C4' energy: -46.110 flat angles C4'-P-C4' energy: -54.174 flat angles P-C4'-P energy: -36.036 tors. eta vs tors. theta energy: -75.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -809.494464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.494464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.494464 (E_RNA) where: Base-Base interactions energy: -541.508 where: short stacking energy: -245.825 Base-Backbone interact. energy: -0.704 local terms energy: -267.282304 where: bonds (distance) C4'-P energy: -52.004 bonds (distance) P-C4' energy: -55.871 flat angles C4'-P-C4' energy: -49.062 flat angles P-C4'-P energy: -42.273 tors. eta vs tors. theta energy: -68.073 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: 5 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -777.855987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.855987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.855987 (E_RNA) where: Base-Base interactions energy: -512.925 where: short stacking energy: -239.788 Base-Backbone interact. energy: -2.835 local terms energy: -262.096234 where: bonds (distance) C4'-P energy: -49.166 bonds (distance) P-C4' energy: -47.109 flat angles C4'-P-C4' energy: -55.938 flat angles P-C4'-P energy: -40.416 tors. eta vs tors. theta energy: -69.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -700.637840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.637840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.637840 (E_RNA) where: Base-Base interactions energy: -457.713 where: short stacking energy: -204.728 Base-Backbone interact. energy: -1.683 local terms energy: -241.241375 where: bonds (distance) C4'-P energy: -45.519 bonds (distance) P-C4' energy: -46.660 flat angles C4'-P-C4' energy: -55.506 flat angles P-C4'-P energy: -33.306 tors. eta vs tors. theta energy: -60.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -668.003826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.003826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.003826 (E_RNA) where: Base-Base interactions energy: -435.617 where: short stacking energy: -191.177 Base-Backbone interact. energy: -0.757 local terms energy: -231.629522 where: bonds (distance) C4'-P energy: -36.048 bonds (distance) P-C4' energy: -50.524 flat angles C4'-P-C4' energy: -49.648 flat angles P-C4'-P energy: -39.354 tors. eta vs tors. theta energy: -56.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -564.326516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.326516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.326516 (E_RNA) where: Base-Base interactions energy: -366.250 where: short stacking energy: -156.096 Base-Backbone interact. energy: 3.568 local terms energy: -201.644814 where: bonds (distance) C4'-P energy: -51.616 bonds (distance) P-C4' energy: -49.389 flat angles C4'-P-C4' energy: -38.535 flat angles P-C4'-P energy: -33.670 tors. eta vs tors. theta energy: -28.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -423.811398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.811398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.811398 (E_RNA) where: Base-Base interactions energy: -234.366 where: short stacking energy: -106.193 Base-Backbone interact. energy: -2.909 local terms energy: -186.536338 where: bonds (distance) C4'-P energy: -59.468 bonds (distance) P-C4' energy: -47.635 flat angles C4'-P-C4' energy: -47.356 flat angles P-C4'-P energy: -23.216 tors. eta vs tors. theta energy: -8.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -310.908854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.908854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.908854 (E_RNA) where: Base-Base interactions energy: -157.089 where: short stacking energy: -81.958 Base-Backbone interact. energy: -0.421 local terms energy: -153.398325 where: bonds (distance) C4'-P energy: -49.622 bonds (distance) P-C4' energy: -50.385 flat angles C4'-P-C4' energy: -35.298 flat angles P-C4'-P energy: -12.072 tors. eta vs tors. theta energy: -6.022 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: 2 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -234.276680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.276680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.276680 (E_RNA) where: Base-Base interactions energy: -87.748 where: short stacking energy: -70.512 Base-Backbone interact. energy: -1.113 local terms energy: -145.415124 where: bonds (distance) C4'-P energy: -42.810 bonds (distance) P-C4' energy: -39.884 flat angles C4'-P-C4' energy: -36.684 flat angles P-C4'-P energy: -21.256 tors. eta vs tors. theta energy: -4.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -880.879368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.879368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.879368 (E_RNA) where: Base-Base interactions energy: -612.113 where: short stacking energy: -269.628 Base-Backbone interact. energy: -0.470 local terms energy: -268.296157 where: bonds (distance) C4'-P energy: -46.170 bonds (distance) P-C4' energy: -44.219 flat angles C4'-P-C4' energy: -61.040 flat angles P-C4'-P energy: -38.864 tors. eta vs tors. theta energy: -78.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -888.104994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.104994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.104994 (E_RNA) where: Base-Base interactions energy: -614.815 where: short stacking energy: -247.491 Base-Backbone interact. energy: -1.068 local terms energy: -272.221584 where: bonds (distance) C4'-P energy: -49.527 bonds (distance) P-C4' energy: -57.332 flat angles C4'-P-C4' energy: -56.467 flat angles P-C4'-P energy: -37.233 tors. eta vs tors. theta energy: -71.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -849.552093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.552093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.552093 (E_RNA) where: Base-Base interactions energy: -573.423 where: short stacking energy: -263.732 Base-Backbone interact. energy: 0.085 local terms energy: -276.213838 where: bonds (distance) C4'-P energy: -49.845 bonds (distance) P-C4' energy: -52.764 flat angles C4'-P-C4' energy: -56.110 flat angles P-C4'-P energy: -36.555 tors. eta vs tors. theta energy: -80.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -771.064479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.064479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.064479 (E_RNA) where: Base-Base interactions energy: -520.936 where: short stacking energy: -234.607 Base-Backbone interact. energy: 0.080 local terms energy: -250.208558 where: bonds (distance) C4'-P energy: -51.596 bonds (distance) P-C4' energy: -52.759 flat angles C4'-P-C4' energy: -51.516 flat angles P-C4'-P energy: -35.446 tors. eta vs tors. theta energy: -58.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -729.729499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.729499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.729499 (E_RNA) where: Base-Base interactions energy: -490.086 where: short stacking energy: -204.580 Base-Backbone interact. energy: 4.145 local terms energy: -243.788552 where: bonds (distance) C4'-P energy: -44.300 bonds (distance) P-C4' energy: -48.396 flat angles C4'-P-C4' energy: -53.652 flat angles P-C4'-P energy: -39.290 tors. eta vs tors. theta energy: -58.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -650.332794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.332794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.332794 (E_RNA) where: Base-Base interactions energy: -416.841 where: short stacking energy: -203.814 Base-Backbone interact. energy: -0.460 local terms energy: -233.031828 where: bonds (distance) C4'-P energy: -39.191 bonds (distance) P-C4' energy: -45.147 flat angles C4'-P-C4' energy: -50.097 flat angles P-C4'-P energy: -38.189 tors. eta vs tors. theta energy: -60.409 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: 7, replica: 7 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -579.012918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.012918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.012918 (E_RNA) where: Base-Base interactions energy: -367.399 where: short stacking energy: -172.561 Base-Backbone interact. energy: -0.110 local terms energy: -211.504309 where: bonds (distance) C4'-P energy: -43.504 bonds (distance) P-C4' energy: -52.458 flat angles C4'-P-C4' energy: -50.631 flat angles P-C4'-P energy: -31.762 tors. eta vs tors. theta energy: -33.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -444.261305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.261305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.261305 (E_RNA) where: Base-Base interactions energy: -268.520 where: short stacking energy: -138.025 Base-Backbone interact. energy: 1.955 local terms energy: -177.696523 where: bonds (distance) C4'-P energy: -33.592 bonds (distance) P-C4' energy: -45.900 flat angles C4'-P-C4' energy: -43.031 flat angles P-C4'-P energy: -30.507 tors. eta vs tors. theta energy: -24.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -334.579467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.579467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.579467 (E_RNA) where: Base-Base interactions energy: -160.444 where: short stacking energy: -86.645 Base-Backbone interact. energy: -0.170 local terms energy: -173.965301 where: bonds (distance) C4'-P energy: -44.731 bonds (distance) P-C4' energy: -44.103 flat angles C4'-P-C4' energy: -52.724 flat angles P-C4'-P energy: -19.397 tors. eta vs tors. theta energy: -13.009 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: 2 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -232.817471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.817471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.817471 (E_RNA) where: Base-Base interactions energy: -79.916 where: short stacking energy: -77.084 Base-Backbone interact. energy: -0.942 local terms energy: -151.959584 where: bonds (distance) C4'-P energy: -48.064 bonds (distance) P-C4' energy: -44.705 flat angles C4'-P-C4' energy: -49.631 flat angles P-C4'-P energy: -19.809 tors. eta vs tors. theta energy: 10.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -912.732063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.732063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.732063 (E_RNA) where: Base-Base interactions energy: -635.757 where: short stacking energy: -271.477 Base-Backbone interact. energy: -0.688 local terms energy: -276.287571 where: bonds (distance) C4'-P energy: -46.349 bonds (distance) P-C4' energy: -55.117 flat angles C4'-P-C4' energy: -60.200 flat angles P-C4'-P energy: -39.584 tors. eta vs tors. theta energy: -75.037 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: 8 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -859.431164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.431164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.431164 (E_RNA) where: Base-Base interactions energy: -567.274 where: short stacking energy: -253.464 Base-Backbone interact. energy: -0.987 local terms energy: -291.170436 where: bonds (distance) C4'-P energy: -54.660 bonds (distance) P-C4' energy: -59.561 flat angles C4'-P-C4' energy: -60.649 flat angles P-C4'-P energy: -41.032 tors. eta vs tors. theta energy: -75.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -816.454087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.454087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.454087 (E_RNA) where: Base-Base interactions energy: -568.479 where: short stacking energy: -250.631 Base-Backbone interact. energy: -1.991 local terms energy: -245.983671 where: bonds (distance) C4'-P energy: -48.070 bonds (distance) P-C4' energy: -46.442 flat angles C4'-P-C4' energy: -45.917 flat angles P-C4'-P energy: -39.879 tors. eta vs tors. theta energy: -65.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -770.956045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.956045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.956045 (E_RNA) where: Base-Base interactions energy: -515.534 where: short stacking energy: -227.034 Base-Backbone interact. energy: -2.814 local terms energy: -252.607884 where: bonds (distance) C4'-P energy: -49.704 bonds (distance) P-C4' energy: -49.213 flat angles C4'-P-C4' energy: -53.266 flat angles P-C4'-P energy: -39.731 tors. eta vs tors. theta energy: -60.693 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: 6 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -715.020486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.020486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.020486 (E_RNA) where: Base-Base interactions energy: -489.597 where: short stacking energy: -210.936 Base-Backbone interact. energy: -0.521 local terms energy: -224.903045 where: bonds (distance) C4'-P energy: -37.444 bonds (distance) P-C4' energy: -50.322 flat angles C4'-P-C4' energy: -43.869 flat angles P-C4'-P energy: -34.357 tors. eta vs tors. theta energy: -58.911 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: 6, replica: 1 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -682.669508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.669508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.669508 (E_RNA) where: Base-Base interactions energy: -433.573 where: short stacking energy: -209.545 Base-Backbone interact. energy: -0.130 local terms energy: -248.966923 where: bonds (distance) C4'-P energy: -45.668 bonds (distance) P-C4' energy: -49.790 flat angles C4'-P-C4' energy: -49.133 flat angles P-C4'-P energy: -39.470 tors. eta vs tors. theta energy: -64.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -569.620932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.620932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.620932 (E_RNA) where: Base-Base interactions energy: -369.483 where: short stacking energy: -187.443 Base-Backbone interact. energy: 2.250 local terms energy: -202.387801 where: bonds (distance) C4'-P energy: -43.442 bonds (distance) P-C4' energy: -42.907 flat angles C4'-P-C4' energy: -45.691 flat angles P-C4'-P energy: -28.646 tors. eta vs tors. theta energy: -41.703 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: 10 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -475.340352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.340352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.340352 (E_RNA) where: Base-Base interactions energy: -301.859 where: short stacking energy: -156.329 Base-Backbone interact. energy: 0.271 local terms energy: -173.752479 where: bonds (distance) C4'-P energy: -33.992 bonds (distance) P-C4' energy: -40.379 flat angles C4'-P-C4' energy: -43.359 flat angles P-C4'-P energy: -28.281 tors. eta vs tors. theta energy: -27.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -325.239563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.239563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.239563 (E_RNA) where: Base-Base interactions energy: -179.216 where: short stacking energy: -97.543 Base-Backbone interact. energy: 0.602 local terms energy: -146.626059 where: bonds (distance) C4'-P energy: -33.936 bonds (distance) P-C4' energy: -51.175 flat angles C4'-P-C4' energy: -42.660 flat angles P-C4'-P energy: -15.938 tors. eta vs tors. theta energy: -2.918 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: 2 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -226.559895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.559895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.559895 (E_RNA) where: Base-Base interactions energy: -88.523 where: short stacking energy: -82.039 Base-Backbone interact. energy: -0.526 local terms energy: -137.511307 where: bonds (distance) C4'-P energy: -43.956 bonds (distance) P-C4' energy: -43.920 flat angles C4'-P-C4' energy: -33.462 flat angles P-C4'-P energy: -13.962 tors. eta vs tors. theta energy: -2.211 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: 1, replica: 3 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -916.213408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.213408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.213408 (E_RNA) where: Base-Base interactions energy: -633.279 where: short stacking energy: -270.412 Base-Backbone interact. energy: -0.579 local terms energy: -282.355516 where: bonds (distance) C4'-P energy: -45.955 bonds (distance) P-C4' energy: -53.730 flat angles C4'-P-C4' energy: -62.142 flat angles P-C4'-P energy: -44.260 tors. eta vs tors. theta energy: -76.268 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: 8 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -862.829168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.829168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.829168 (E_RNA) where: Base-Base interactions energy: -597.611 where: short stacking energy: -278.429 Base-Backbone interact. energy: -1.043 local terms energy: -264.175262 where: bonds (distance) C4'-P energy: -46.779 bonds (distance) P-C4' energy: -48.512 flat angles C4'-P-C4' energy: -56.631 flat angles P-C4'-P energy: -37.392 tors. eta vs tors. theta energy: -74.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -818.763233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.763233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.763233 (E_RNA) where: Base-Base interactions energy: -550.236 where: short stacking energy: -238.544 Base-Backbone interact. energy: -1.570 local terms energy: -266.956648 where: bonds (distance) C4'-P energy: -47.078 bonds (distance) P-C4' energy: -49.151 flat angles C4'-P-C4' energy: -62.102 flat angles P-C4'-P energy: -35.579 tors. eta vs tors. theta energy: -73.047 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: 5 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -772.630724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.630724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.630724 (E_RNA) where: Base-Base interactions energy: -528.872 where: short stacking energy: -238.406 Base-Backbone interact. energy: 2.646 local terms energy: -246.404891 where: bonds (distance) C4'-P energy: -39.989 bonds (distance) P-C4' energy: -54.308 flat angles C4'-P-C4' energy: -54.931 flat angles P-C4'-P energy: -32.775 tors. eta vs tors. theta energy: -64.401 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: 6 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -704.119028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.119028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.119028 (E_RNA) where: Base-Base interactions energy: -473.641 where: short stacking energy: -214.241 Base-Backbone interact. energy: 2.119 local terms energy: -232.596317 where: bonds (distance) C4'-P energy: -41.624 bonds (distance) P-C4' energy: -38.659 flat angles C4'-P-C4' energy: -56.073 flat angles P-C4'-P energy: -33.430 tors. eta vs tors. theta energy: -62.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -643.700206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.700206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.700206 (E_RNA) where: Base-Base interactions energy: -415.658 where: short stacking energy: -192.549 Base-Backbone interact. energy: -0.657 local terms energy: -227.385406 where: bonds (distance) C4'-P energy: -46.211 bonds (distance) P-C4' energy: -46.013 flat angles C4'-P-C4' energy: -49.598 flat angles P-C4'-P energy: -36.306 tors. eta vs tors. theta energy: -49.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -606.356862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.356862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.356862 (E_RNA) where: Base-Base interactions energy: -381.883 where: short stacking energy: -172.393 Base-Backbone interact. energy: -2.296 local terms energy: -222.177706 where: bonds (distance) C4'-P energy: -45.566 bonds (distance) P-C4' energy: -44.540 flat angles C4'-P-C4' energy: -50.745 flat angles P-C4'-P energy: -37.639 tors. eta vs tors. theta energy: -43.688 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: 307 Temperature: 1.250000 Total energy: -504.612418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.612418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.612418 (E_RNA) where: Base-Base interactions energy: -312.487 where: short stacking energy: -149.195 Base-Backbone interact. energy: -0.417 local terms energy: -191.708435 where: bonds (distance) C4'-P energy: -43.913 bonds (distance) P-C4' energy: -53.054 flat angles C4'-P-C4' energy: -40.709 flat angles P-C4'-P energy: -29.090 tors. eta vs tors. theta energy: -24.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -311.008309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.008309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.008309 (E_RNA) where: Base-Base interactions energy: -141.884 where: short stacking energy: -66.021 Base-Backbone interact. energy: -1.393 local terms energy: -167.731935 where: bonds (distance) C4'-P energy: -37.301 bonds (distance) P-C4' energy: -56.795 flat angles C4'-P-C4' energy: -35.166 flat angles P-C4'-P energy: -25.188 tors. eta vs tors. theta energy: -13.282 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: 2 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -218.288934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.288934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.288934 (E_RNA) where: Base-Base interactions energy: -69.891 where: short stacking energy: -65.552 Base-Backbone interact. energy: 0.230 local terms energy: -148.627814 where: bonds (distance) C4'-P energy: -45.011 bonds (distance) P-C4' energy: -49.424 flat angles C4'-P-C4' energy: -30.870 flat angles P-C4'-P energy: -30.384 tors. eta vs tors. theta energy: 7.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -912.462986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.462986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.462986 (E_RNA) where: Base-Base interactions energy: -634.145 where: short stacking energy: -264.848 Base-Backbone interact. energy: -0.971 local terms energy: -277.346739 where: bonds (distance) C4'-P energy: -47.111 bonds (distance) P-C4' energy: -62.454 flat angles C4'-P-C4' energy: -56.610 flat angles P-C4'-P energy: -38.204 tors. eta vs tors. theta energy: -72.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -872.926538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.926538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.926538 (E_RNA) where: Base-Base interactions energy: -607.947 where: short stacking energy: -268.986 Base-Backbone interact. energy: -1.726 local terms energy: -263.253814 where: bonds (distance) C4'-P energy: -43.630 bonds (distance) P-C4' energy: -45.096 flat angles C4'-P-C4' energy: -58.292 flat angles P-C4'-P energy: -36.029 tors. eta vs tors. theta energy: -80.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -807.440999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.440999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.440999 (E_RNA) where: Base-Base interactions energy: -541.068 where: short stacking energy: -237.105 Base-Backbone interact. energy: -1.727 local terms energy: -264.646188 where: bonds (distance) C4'-P energy: -47.831 bonds (distance) P-C4' energy: -52.212 flat angles C4'-P-C4' energy: -57.927 flat angles P-C4'-P energy: -35.387 tors. eta vs tors. theta energy: -71.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -808.440836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.440836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.440836 (E_RNA) where: Base-Base interactions energy: -554.650 where: short stacking energy: -245.504 Base-Backbone interact. energy: -0.710 local terms energy: -253.081444 where: bonds (distance) C4'-P energy: -53.709 bonds (distance) P-C4' energy: -48.736 flat angles C4'-P-C4' energy: -56.095 flat angles P-C4'-P energy: -30.915 tors. eta vs tors. theta energy: -63.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -711.969079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.969079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.969079 (E_RNA) where: Base-Base interactions energy: -476.273 where: short stacking energy: -196.943 Base-Backbone interact. energy: -1.084 local terms energy: -234.612857 where: bonds (distance) C4'-P energy: -47.655 bonds (distance) P-C4' energy: -47.640 flat angles C4'-P-C4' energy: -54.015 flat angles P-C4'-P energy: -24.802 tors. eta vs tors. theta energy: -60.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -631.094085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.094085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.094085 (E_RNA) where: Base-Base interactions energy: -405.021 where: short stacking energy: -184.390 Base-Backbone interact. energy: -0.886 local terms energy: -225.186822 where: bonds (distance) C4'-P energy: -35.537 bonds (distance) P-C4' energy: -47.668 flat angles C4'-P-C4' energy: -52.227 flat angles P-C4'-P energy: -42.660 tors. eta vs tors. theta energy: -47.095 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: 7 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -590.422218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.422218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.422218 (E_RNA) where: Base-Base interactions energy: -375.009 where: short stacking energy: -173.798 Base-Backbone interact. energy: -0.231 local terms energy: -215.182365 where: bonds (distance) C4'-P energy: -52.151 bonds (distance) P-C4' energy: -36.798 flat angles C4'-P-C4' energy: -48.396 flat angles P-C4'-P energy: -34.057 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: 8, replica: 10 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -527.237661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.237661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.237661 (E_RNA) where: Base-Base interactions energy: -334.465 where: short stacking energy: -174.415 Base-Backbone interact. energy: -0.974 local terms energy: -191.799433 where: bonds (distance) C4'-P energy: -40.016 bonds (distance) P-C4' energy: -41.634 flat angles C4'-P-C4' energy: -45.982 flat angles P-C4'-P energy: -25.841 tors. eta vs tors. theta energy: -38.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -221.748184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.748184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.748184 (E_RNA) where: Base-Base interactions energy: -70.434 where: short stacking energy: -58.546 Base-Backbone interact. energy: 0.063 local terms energy: -151.376983 where: bonds (distance) C4'-P energy: -37.963 bonds (distance) P-C4' energy: -50.831 flat angles C4'-P-C4' energy: -48.999 flat angles P-C4'-P energy: -21.087 tors. eta vs tors. theta energy: 7.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -312.620890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.620890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.620890 (E_RNA) where: Base-Base interactions energy: -175.433 where: short stacking energy: -104.373 Base-Backbone interact. energy: -1.113 local terms energy: -136.074431 where: bonds (distance) C4'-P energy: -28.004 bonds (distance) P-C4' energy: -42.671 flat angles C4'-P-C4' energy: -36.099 flat angles P-C4'-P energy: -23.733 tors. eta vs tors. theta energy: -5.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -914.117459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.117459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.117459 (E_RNA) where: Base-Base interactions energy: -642.869 where: short stacking energy: -270.411 Base-Backbone interact. energy: -0.621 local terms energy: -270.626726 where: bonds (distance) C4'-P energy: -61.622 bonds (distance) P-C4' energy: -38.221 flat angles C4'-P-C4' energy: -60.601 flat angles P-C4'-P energy: -31.660 tors. eta vs tors. theta energy: -78.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -860.248877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.248877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.248877 (E_RNA) where: Base-Base interactions energy: -589.217 where: short stacking energy: -249.313 Base-Backbone interact. energy: 0.261 local terms energy: -271.292949 where: bonds (distance) C4'-P energy: -46.558 bonds (distance) P-C4' energy: -49.050 flat angles C4'-P-C4' energy: -58.720 flat angles P-C4'-P energy: -37.655 tors. eta vs tors. theta energy: -79.310 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: 5 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -804.850447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.850447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.850447 (E_RNA) where: Base-Base interactions energy: -539.359 where: short stacking energy: -227.538 Base-Backbone interact. energy: 4.893 local terms energy: -270.384782 where: bonds (distance) C4'-P energy: -50.178 bonds (distance) P-C4' energy: -52.991 flat angles C4'-P-C4' energy: -59.838 flat angles P-C4'-P energy: -41.981 tors. eta vs tors. theta energy: -65.397 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: 9 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -799.059997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.059997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.059997 (E_RNA) where: Base-Base interactions energy: -545.064 where: short stacking energy: -241.275 Base-Backbone interact. energy: -1.082 local terms energy: -252.913847 where: bonds (distance) C4'-P energy: -54.503 bonds (distance) P-C4' energy: -55.796 flat angles C4'-P-C4' energy: -45.932 flat angles P-C4'-P energy: -33.456 tors. eta vs tors. theta energy: -63.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -720.627377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.627377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.627377 (E_RNA) where: Base-Base interactions energy: -484.392 where: short stacking energy: -220.913 Base-Backbone interact. energy: -0.664 local terms energy: -235.571904 where: bonds (distance) C4'-P energy: -46.798 bonds (distance) P-C4' energy: -54.365 flat angles C4'-P-C4' energy: -46.291 flat angles P-C4'-P energy: -28.538 tors. eta vs tors. theta energy: -59.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -656.638155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.638155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.638155 (E_RNA) where: Base-Base interactions energy: -411.686 where: short stacking energy: -186.834 Base-Backbone interact. energy: 0.197 local terms energy: -245.149766 where: bonds (distance) C4'-P energy: -49.143 bonds (distance) P-C4' energy: -57.403 flat angles C4'-P-C4' energy: -58.083 flat angles P-C4'-P energy: -34.481 tors. eta vs tors. theta energy: -46.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -572.905368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.905368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.905368 (E_RNA) where: Base-Base interactions energy: -375.870 where: short stacking energy: -159.534 Base-Backbone interact. energy: -1.187 local terms energy: -195.848428 where: bonds (distance) C4'-P energy: -49.372 bonds (distance) P-C4' energy: -47.155 flat angles C4'-P-C4' energy: -40.387 flat angles P-C4'-P energy: -25.123 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: 8, replica: 10 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -491.347774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.347774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.347774 (E_RNA) where: Base-Base interactions energy: -293.775 where: short stacking energy: -134.032 Base-Backbone interact. energy: 4.741 local terms energy: -202.313651 where: bonds (distance) C4'-P energy: -53.663 bonds (distance) P-C4' energy: -44.283 flat angles C4'-P-C4' energy: -44.133 flat angles P-C4'-P energy: -34.267 tors. eta vs tors. theta energy: -25.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -240.105756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.105756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.105756 (E_RNA) where: Base-Base interactions energy: -95.192 where: short stacking energy: -90.720 Base-Backbone interact. energy: -1.064 local terms energy: -143.849576 where: bonds (distance) C4'-P energy: -38.556 bonds (distance) P-C4' energy: -47.608 flat angles C4'-P-C4' energy: -37.782 flat angles P-C4'-P energy: -21.176 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: 10, replica: 4 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -292.063623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.063623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.063623 (E_RNA) where: Base-Base interactions energy: -147.045 where: short stacking energy: -84.559 Base-Backbone interact. energy: -0.023 local terms energy: -144.995295 where: bonds (distance) C4'-P energy: -34.083 bonds (distance) P-C4' energy: -39.452 flat angles C4'-P-C4' energy: -28.174 flat angles P-C4'-P energy: -30.703 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: 1, replica: 8 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -891.657801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.657801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.657801 (E_RNA) where: Base-Base interactions energy: -604.472 where: short stacking energy: -260.839 Base-Backbone interact. energy: -1.413 local terms energy: -285.773298 where: bonds (distance) C4'-P energy: -49.668 bonds (distance) P-C4' energy: -60.392 flat angles C4'-P-C4' energy: -57.921 flat angles P-C4'-P energy: -38.795 tors. eta vs tors. theta energy: -78.997 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: 3 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -896.569879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.569879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.569879 (E_RNA) where: Base-Base interactions energy: -628.162 where: short stacking energy: -258.626 Base-Backbone interact. energy: -0.453 local terms energy: -267.954636 where: bonds (distance) C4'-P energy: -51.514 bonds (distance) P-C4' energy: -48.766 flat angles C4'-P-C4' energy: -54.435 flat angles P-C4'-P energy: -41.271 tors. eta vs tors. theta energy: -71.969 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: 5 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -808.403392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.403392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.403392 (E_RNA) where: Base-Base interactions energy: -530.689 where: short stacking energy: -232.140 Base-Backbone interact. energy: -0.652 local terms energy: -277.063218 where: bonds (distance) C4'-P energy: -56.959 bonds (distance) P-C4' energy: -48.733 flat angles C4'-P-C4' energy: -61.522 flat angles P-C4'-P energy: -40.676 tors. eta vs tors. theta energy: -69.173 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: 9 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -780.536959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.536959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.536959 (E_RNA) where: Base-Base interactions energy: -546.009 where: short stacking energy: -239.990 Base-Backbone interact. energy: -0.637 local terms energy: -233.890912 where: bonds (distance) C4'-P energy: -41.039 bonds (distance) P-C4' energy: -45.599 flat angles C4'-P-C4' energy: -49.230 flat angles P-C4'-P energy: -28.618 tors. eta vs tors. theta energy: -69.406 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: 5, replica: 1 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -661.323568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.323568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.323568 (E_RNA) where: Base-Base interactions energy: -436.862 where: short stacking energy: -203.622 Base-Backbone interact. energy: -0.633 local terms energy: -223.829286 where: bonds (distance) C4'-P energy: -36.198 bonds (distance) P-C4' energy: -51.769 flat angles C4'-P-C4' energy: -51.036 flat angles P-C4'-P energy: -28.988 tors. eta vs tors. theta energy: -55.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -700.666249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.666249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.666249 (E_RNA) where: Base-Base interactions energy: -471.981 where: short stacking energy: -190.237 Base-Backbone interact. energy: -1.718 local terms energy: -226.967443 where: bonds (distance) C4'-P energy: -48.250 bonds (distance) P-C4' energy: -43.781 flat angles C4'-P-C4' energy: -51.354 flat angles P-C4'-P energy: -35.774 tors. eta vs tors. theta energy: -47.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -557.017224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.017224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.017224 (E_RNA) where: Base-Base interactions energy: -361.533 where: short stacking energy: -161.508 Base-Backbone interact. energy: 0.652 local terms energy: -196.136426 where: bonds (distance) C4'-P energy: -40.335 bonds (distance) P-C4' energy: -52.665 flat angles C4'-P-C4' energy: -42.777 flat angles P-C4'-P energy: -29.219 tors. eta vs tors. theta energy: -31.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -502.814004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.814004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.814004 (E_RNA) where: Base-Base interactions energy: -305.110 where: short stacking energy: -156.308 Base-Backbone interact. energy: 1.713 local terms energy: -199.416392 where: bonds (distance) C4'-P energy: -40.074 bonds (distance) P-C4' energy: -48.537 flat angles C4'-P-C4' energy: -38.868 flat angles P-C4'-P energy: -32.693 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: 9, replica: 2 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -252.973070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.973070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.973070 (E_RNA) where: Base-Base interactions energy: -88.783 where: short stacking energy: -54.738 Base-Backbone interact. energy: 0.346 local terms energy: -164.536641 where: bonds (distance) C4'-P energy: -48.293 bonds (distance) P-C4' energy: -49.979 flat angles C4'-P-C4' energy: -44.066 flat angles P-C4'-P energy: -29.168 tors. eta vs tors. theta energy: 6.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -219.945132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.945132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.945132 (E_RNA) where: Base-Base interactions energy: -81.906 where: short stacking energy: -57.291 Base-Backbone interact. energy: 0.813 local terms energy: -138.852449 where: bonds (distance) C4'-P energy: -44.712 bonds (distance) P-C4' energy: -43.180 flat angles C4'-P-C4' energy: -30.387 flat angles P-C4'-P energy: -26.596 tors. eta vs tors. theta energy: 6.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -885.327630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.327630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.327630 (E_RNA) where: Base-Base interactions energy: -606.522 where: short stacking energy: -270.202 Base-Backbone interact. energy: -1.226 local terms energy: -277.579556 where: bonds (distance) C4'-P energy: -43.375 bonds (distance) P-C4' energy: -57.799 flat angles C4'-P-C4' energy: -54.315 flat angles P-C4'-P energy: -41.718 tors. eta vs tors. theta energy: -80.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -895.849267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.849267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.849267 (E_RNA) where: Base-Base interactions energy: -632.021 where: short stacking energy: -252.172 Base-Backbone interact. energy: -1.465 local terms energy: -262.363104 where: bonds (distance) C4'-P energy: -53.916 bonds (distance) P-C4' energy: -49.214 flat angles C4'-P-C4' energy: -55.374 flat angles P-C4'-P energy: -33.965 tors. eta vs tors. theta energy: -69.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -812.487250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.487250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.487250 (E_RNA) where: Base-Base interactions energy: -541.699 where: short stacking energy: -249.965 Base-Backbone interact. energy: 1.210 local terms energy: -271.998593 where: bonds (distance) C4'-P energy: -47.652 bonds (distance) P-C4' energy: -58.203 flat angles C4'-P-C4' energy: -55.686 flat angles P-C4'-P energy: -39.252 tors. eta vs tors. theta energy: -71.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -801.476328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.476328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.476328 (E_RNA) where: Base-Base interactions energy: -538.526 where: short stacking energy: -241.815 Base-Backbone interact. energy: -1.035 local terms energy: -261.914770 where: bonds (distance) C4'-P energy: -45.379 bonds (distance) P-C4' energy: -43.793 flat angles C4'-P-C4' energy: -54.236 flat angles P-C4'-P energy: -39.162 tors. eta vs tors. theta energy: -79.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -694.314267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.314267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.314267 (E_RNA) where: Base-Base interactions energy: -440.748 where: short stacking energy: -204.641 Base-Backbone interact. energy: 0.622 local terms energy: -254.188583 where: bonds (distance) C4'-P energy: -47.816 bonds (distance) P-C4' energy: -45.571 flat angles C4'-P-C4' energy: -56.175 flat angles P-C4'-P energy: -41.997 tors. eta vs tors. theta energy: -62.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -689.625796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.625796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.625796 (E_RNA) where: Base-Base interactions energy: -452.272 where: short stacking energy: -194.707 Base-Backbone interact. energy: -0.010 local terms energy: -237.344167 where: bonds (distance) C4'-P energy: -55.316 bonds (distance) P-C4' energy: -49.439 flat angles C4'-P-C4' energy: -52.281 flat angles P-C4'-P energy: -29.088 tors. eta vs tors. theta energy: -51.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -586.177464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.177464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.177464 (E_RNA) where: Base-Base interactions energy: -369.601 where: short stacking energy: -166.776 Base-Backbone interact. energy: -1.409 local terms energy: -215.167870 where: bonds (distance) C4'-P energy: -39.632 bonds (distance) P-C4' energy: -54.499 flat angles C4'-P-C4' energy: -45.471 flat angles P-C4'-P energy: -38.468 tors. eta vs tors. theta energy: -37.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -492.153866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.153866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.153866 (E_RNA) where: Base-Base interactions energy: -314.191 where: short stacking energy: -145.480 Base-Backbone interact. energy: -0.852 local terms energy: -177.110270 where: bonds (distance) C4'-P energy: -32.119 bonds (distance) P-C4' energy: -46.475 flat angles C4'-P-C4' energy: -43.323 flat angles P-C4'-P energy: -20.116 tors. eta vs tors. theta energy: -35.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -258.286481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.286481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.286481 (E_RNA) where: Base-Base interactions energy: -109.838 where: short stacking energy: -62.810 Base-Backbone interact. energy: -1.727 local terms energy: -146.721405 where: bonds (distance) C4'-P energy: -40.328 bonds (distance) P-C4' energy: -48.003 flat angles C4'-P-C4' energy: -40.037 flat angles P-C4'-P energy: -21.749 tors. eta vs tors. theta energy: 3.395 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: 4 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -216.407499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.407499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.407499 (E_RNA) where: Base-Base interactions energy: -71.877 where: short stacking energy: -55.888 Base-Backbone interact. energy: -0.259 local terms energy: -144.271522 where: bonds (distance) C4'-P energy: -43.296 bonds (distance) P-C4' energy: -48.194 flat angles C4'-P-C4' energy: -40.635 flat angles P-C4'-P energy: -26.038 tors. eta vs tors. theta energy: 13.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -917.932069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.932069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.932069 (E_RNA) where: Base-Base interactions energy: -636.819 where: short stacking energy: -271.589 Base-Backbone interact. energy: -1.714 local terms energy: -279.398909 where: bonds (distance) C4'-P energy: -46.080 bonds (distance) P-C4' energy: -46.880 flat angles C4'-P-C4' energy: -60.462 flat angles P-C4'-P energy: -46.651 tors. eta vs tors. theta energy: -79.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -884.450778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.450778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.450778 (E_RNA) where: Base-Base interactions energy: -599.641 where: short stacking energy: -264.033 Base-Backbone interact. energy: -3.532 local terms energy: -281.277710 where: bonds (distance) C4'-P energy: -55.426 bonds (distance) P-C4' energy: -53.619 flat angles C4'-P-C4' energy: -51.830 flat angles P-C4'-P energy: -42.086 tors. eta vs tors. theta energy: -78.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -826.642700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.642700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.642700 (E_RNA) where: Base-Base interactions energy: -558.413 where: short stacking energy: -254.351 Base-Backbone interact. energy: 0.988 local terms energy: -269.217173 where: bonds (distance) C4'-P energy: -51.189 bonds (distance) P-C4' energy: -49.739 flat angles C4'-P-C4' energy: -58.251 flat angles P-C4'-P energy: -42.224 tors. eta vs tors. theta energy: -67.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -771.180708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.180708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.180708 (E_RNA) where: Base-Base interactions energy: -525.112 where: short stacking energy: -226.213 Base-Backbone interact. energy: 0.102 local terms energy: -246.171013 where: bonds (distance) C4'-P energy: -49.546 bonds (distance) P-C4' energy: -44.273 flat angles C4'-P-C4' energy: -52.533 flat angles P-C4'-P energy: -35.118 tors. eta vs tors. theta energy: -64.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -698.561363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.561363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.561363 (E_RNA) where: Base-Base interactions energy: -449.628 where: short stacking energy: -218.123 Base-Backbone interact. energy: -0.894 local terms energy: -248.039572 where: bonds (distance) C4'-P energy: -42.411 bonds (distance) P-C4' energy: -52.656 flat angles C4'-P-C4' energy: -54.386 flat angles P-C4'-P energy: -35.823 tors. eta vs tors. theta energy: -62.763 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: 6, replica: 6 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -688.978122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.978122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.978122 (E_RNA) where: Base-Base interactions energy: -451.682 where: short stacking energy: -201.656 Base-Backbone interact. energy: -1.870 local terms energy: -235.426604 where: bonds (distance) C4'-P energy: -45.205 bonds (distance) P-C4' energy: -45.559 flat angles C4'-P-C4' energy: -51.823 flat angles P-C4'-P energy: -38.810 tors. eta vs tors. theta energy: -54.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -581.841417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.841417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.841417 (E_RNA) where: Base-Base interactions energy: -374.018 where: short stacking energy: -161.621 Base-Backbone interact. energy: -0.825 local terms energy: -206.998061 where: bonds (distance) C4'-P energy: -52.050 bonds (distance) P-C4' energy: -46.896 flat angles C4'-P-C4' energy: -43.570 flat angles P-C4'-P energy: -28.508 tors. eta vs tors. theta energy: -35.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -538.638959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.638959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.638959 (E_RNA) where: Base-Base interactions energy: -327.044 where: short stacking energy: -169.307 Base-Backbone interact. energy: -0.943 local terms energy: -210.651902 where: bonds (distance) C4'-P energy: -41.025 bonds (distance) P-C4' energy: -52.853 flat angles C4'-P-C4' energy: -48.408 flat angles P-C4'-P energy: -21.523 tors. eta vs tors. theta energy: -46.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -250.971029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.971029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.971029 (E_RNA) where: Base-Base interactions energy: -106.090 where: short stacking energy: -69.947 Base-Backbone interact. energy: -1.554 local terms energy: -143.327569 where: bonds (distance) C4'-P energy: -40.404 bonds (distance) P-C4' energy: -48.895 flat angles C4'-P-C4' energy: -36.391 flat angles P-C4'-P energy: -21.223 tors. eta vs tors. theta energy: 3.586 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: 2 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -227.427559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.427559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.427559 (E_RNA) where: Base-Base interactions energy: -86.581 where: short stacking energy: -69.664 Base-Backbone interact. energy: -1.173 local terms energy: -139.673669 where: bonds (distance) C4'-P energy: -37.145 bonds (distance) P-C4' energy: -50.989 flat angles C4'-P-C4' energy: -41.237 flat angles P-C4'-P energy: -19.126 tors. eta vs tors. theta energy: 8.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -921.700526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.700526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.700526 (E_RNA) where: Base-Base interactions energy: -638.288 where: short stacking energy: -263.302 Base-Backbone interact. energy: -0.870 local terms energy: -282.543066 where: bonds (distance) C4'-P energy: -54.551 bonds (distance) P-C4' energy: -46.204 flat angles C4'-P-C4' energy: -58.831 flat angles P-C4'-P energy: -45.606 tors. eta vs tors. theta energy: -77.351 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: 5 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -826.498238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.498238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.498238 (E_RNA) where: Base-Base interactions energy: -563.705 where: short stacking energy: -267.917 Base-Backbone interact. energy: -2.949 local terms energy: -259.843934 where: bonds (distance) C4'-P energy: -45.930 bonds (distance) P-C4' energy: -57.329 flat angles C4'-P-C4' energy: -49.457 flat angles P-C4'-P energy: -39.265 tors. eta vs tors. theta energy: -67.863 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: 8 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -850.138751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.138751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.138751 (E_RNA) where: Base-Base interactions energy: -576.703 where: short stacking energy: -258.131 Base-Backbone interact. energy: -0.853 local terms energy: -272.582812 where: bonds (distance) C4'-P energy: -49.215 bonds (distance) P-C4' energy: -49.453 flat angles C4'-P-C4' energy: -53.665 flat angles P-C4'-P energy: -40.325 tors. eta vs tors. theta energy: -79.925 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: 9 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -813.997318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.997318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.997318 (E_RNA) where: Base-Base interactions energy: -550.698 where: short stacking energy: -212.443 Base-Backbone interact. energy: 0.019 local terms energy: -263.318547 where: bonds (distance) C4'-P energy: -53.323 bonds (distance) P-C4' energy: -52.014 flat angles C4'-P-C4' energy: -54.043 flat angles P-C4'-P energy: -39.531 tors. eta vs tors. theta energy: -64.407 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: 1 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -684.739543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.739543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.739543 (E_RNA) where: Base-Base interactions energy: -442.219 where: short stacking energy: -223.230 Base-Backbone interact. energy: -0.580 local terms energy: -241.940703 where: bonds (distance) C4'-P energy: -48.464 bonds (distance) P-C4' energy: -53.879 flat angles C4'-P-C4' energy: -42.671 flat angles P-C4'-P energy: -32.041 tors. eta vs tors. theta energy: -64.887 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: 6, replica: 6 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -699.272013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.272013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.272013 (E_RNA) where: Base-Base interactions energy: -468.590 where: short stacking energy: -204.132 Base-Backbone interact. energy: -0.142 local terms energy: -230.540455 where: bonds (distance) C4'-P energy: -46.795 bonds (distance) P-C4' energy: -47.091 flat angles C4'-P-C4' energy: -43.336 flat angles P-C4'-P energy: -33.982 tors. eta vs tors. theta energy: -59.336 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: 7, replica: 7 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -597.407953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.407953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.407953 (E_RNA) where: Base-Base interactions energy: -403.745 where: short stacking energy: -169.638 Base-Backbone interact. energy: -0.387 local terms energy: -193.276286 where: bonds (distance) C4'-P energy: -40.066 bonds (distance) P-C4' energy: -40.456 flat angles C4'-P-C4' energy: -41.920 flat angles P-C4'-P energy: -24.579 tors. eta vs tors. theta energy: -46.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -490.771720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.771720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.771720 (E_RNA) where: Base-Base interactions energy: -285.857 where: short stacking energy: -134.477 Base-Backbone interact. energy: 0.552 local terms energy: -205.466366 where: bonds (distance) C4'-P energy: -46.704 bonds (distance) P-C4' energy: -53.907 flat angles C4'-P-C4' energy: -42.667 flat angles P-C4'-P energy: -30.926 tors. eta vs tors. theta energy: -31.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -288.049292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.049292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.049292 (E_RNA) where: Base-Base interactions energy: -128.810 where: short stacking energy: -93.377 Base-Backbone interact. energy: -1.707 local terms energy: -157.532262 where: bonds (distance) C4'-P energy: -37.337 bonds (distance) P-C4' energy: -48.227 flat angles C4'-P-C4' energy: -37.198 flat angles P-C4'-P energy: -24.378 tors. eta vs tors. theta energy: -10.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -227.822466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.822466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.822466 (E_RNA) where: Base-Base interactions energy: -79.028 where: short stacking energy: -62.913 Base-Backbone interact. energy: -1.204 local terms energy: -147.590950 where: bonds (distance) C4'-P energy: -39.117 bonds (distance) P-C4' energy: -45.467 flat angles C4'-P-C4' energy: -37.558 flat angles P-C4'-P energy: -35.333 tors. eta vs tors. theta energy: 9.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -923.481200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.481200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.481200 (E_RNA) where: Base-Base interactions energy: -657.093 where: short stacking energy: -274.585 Base-Backbone interact. energy: -0.528 local terms energy: -265.860291 where: bonds (distance) C4'-P energy: -43.228 bonds (distance) P-C4' energy: -48.160 flat angles C4'-P-C4' energy: -53.038 flat angles P-C4'-P energy: -40.406 tors. eta vs tors. theta energy: -81.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -829.687174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.687174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.687174 (E_RNA) where: Base-Base interactions energy: -559.360 where: short stacking energy: -246.519 Base-Backbone interact. energy: -2.620 local terms energy: -267.707748 where: bonds (distance) C4'-P energy: -46.675 bonds (distance) P-C4' energy: -53.154 flat angles C4'-P-C4' energy: -48.971 flat angles P-C4'-P energy: -43.857 tors. eta vs tors. theta energy: -75.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -851.292357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.292357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.292357 (E_RNA) where: Base-Base interactions energy: -564.310 where: short stacking energy: -240.220 Base-Backbone interact. energy: -0.628 local terms energy: -286.353939 where: bonds (distance) C4'-P energy: -57.822 bonds (distance) P-C4' energy: -54.569 flat angles C4'-P-C4' energy: -56.396 flat angles P-C4'-P energy: -39.652 tors. eta vs tors. theta energy: -77.916 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: 9 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -792.542891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.542891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.542891 (E_RNA) where: Base-Base interactions energy: -549.425 where: short stacking energy: -236.327 Base-Backbone interact. energy: -1.353 local terms energy: -241.764930 where: bonds (distance) C4'-P energy: -45.292 bonds (distance) P-C4' energy: -52.054 flat angles C4'-P-C4' energy: -56.916 flat angles P-C4'-P energy: -26.803 tors. eta vs tors. theta energy: -60.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -709.294186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.294186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.294186 (E_RNA) where: Base-Base interactions energy: -476.707 where: short stacking energy: -200.145 Base-Backbone interact. energy: -0.100 local terms energy: -232.486749 where: bonds (distance) C4'-P energy: -40.050 bonds (distance) P-C4' energy: -53.121 flat angles C4'-P-C4' energy: -54.052 flat angles P-C4'-P energy: -29.370 tors. eta vs tors. theta energy: -55.894 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: 1 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -652.673169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.673169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.673169 (E_RNA) where: Base-Base interactions energy: -422.662 where: short stacking energy: -192.231 Base-Backbone interact. energy: -0.639 local terms energy: -229.372414 where: bonds (distance) C4'-P energy: -45.003 bonds (distance) P-C4' energy: -50.830 flat angles C4'-P-C4' energy: -48.450 flat angles P-C4'-P energy: -34.668 tors. eta vs tors. theta energy: -50.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -609.653671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.653671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.653671 (E_RNA) where: Base-Base interactions energy: -404.623 where: short stacking energy: -177.950 Base-Backbone interact. energy: 0.926 local terms energy: -205.957153 where: bonds (distance) C4'-P energy: -37.868 bonds (distance) P-C4' energy: -59.823 flat angles C4'-P-C4' energy: -39.172 flat angles P-C4'-P energy: -24.684 tors. eta vs tors. theta energy: -44.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -496.208273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.208273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.208273 (E_RNA) where: Base-Base interactions energy: -317.398 where: short stacking energy: -135.004 Base-Backbone interact. energy: -0.472 local terms energy: -178.338528 where: bonds (distance) C4'-P energy: -40.375 bonds (distance) P-C4' energy: -48.357 flat angles C4'-P-C4' energy: -41.251 flat angles P-C4'-P energy: -20.977 tors. eta vs tors. theta energy: -27.379 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: 4 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -249.325978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.325978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.325978 (E_RNA) where: Base-Base interactions energy: -75.397 where: short stacking energy: -70.704 Base-Backbone interact. energy: 0.017 local terms energy: -173.946456 where: bonds (distance) C4'-P energy: -44.022 bonds (distance) P-C4' energy: -52.058 flat angles C4'-P-C4' energy: -47.152 flat angles P-C4'-P energy: -23.946 tors. eta vs tors. theta energy: -6.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -223.195229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.195229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.195229 (E_RNA) where: Base-Base interactions energy: -85.805 where: short stacking energy: -57.176 Base-Backbone interact. energy: -1.326 local terms energy: -136.064324 where: bonds (distance) C4'-P energy: -50.801 bonds (distance) P-C4' energy: -44.476 flat angles C4'-P-C4' energy: -26.739 flat angles P-C4'-P energy: -20.520 tors. eta vs tors. theta energy: 6.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -919.048885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.048885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.048885 (E_RNA) where: Base-Base interactions energy: -633.099 where: short stacking energy: -263.693 Base-Backbone interact. energy: -0.482 local terms energy: -285.467440 where: bonds (distance) C4'-P energy: -56.398 bonds (distance) P-C4' energy: -46.886 flat angles C4'-P-C4' energy: -62.694 flat angles P-C4'-P energy: -45.787 tors. eta vs tors. theta energy: -73.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -867.935695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.935695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.935695 (E_RNA) where: Base-Base interactions energy: -588.528 where: short stacking energy: -265.508 Base-Backbone interact. energy: -1.193 local terms energy: -278.214782 where: bonds (distance) C4'-P energy: -49.265 bonds (distance) P-C4' energy: -53.500 flat angles C4'-P-C4' energy: -62.217 flat angles P-C4'-P energy: -34.715 tors. eta vs tors. theta energy: -78.518 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: 315 Temperature: 1.000000 Total energy: -819.621124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.621124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.621124 (E_RNA) where: Base-Base interactions energy: -538.015 where: short stacking energy: -249.933 Base-Backbone interact. energy: -1.863 local terms energy: -279.742209 where: bonds (distance) C4'-P energy: -51.237 bonds (distance) P-C4' energy: -52.830 flat angles C4'-P-C4' energy: -54.087 flat angles P-C4'-P energy: -44.425 tors. eta vs tors. theta energy: -77.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -794.187089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.187089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.187089 (E_RNA) where: Base-Base interactions energy: -551.364 where: short stacking energy: -244.993 Base-Backbone interact. energy: -1.429 local terms energy: -241.393395 where: bonds (distance) C4'-P energy: -41.203 bonds (distance) P-C4' energy: -48.034 flat angles C4'-P-C4' energy: -51.375 flat angles P-C4'-P energy: -27.284 tors. eta vs tors. theta energy: -73.497 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: 6 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -684.892201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.892201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.892201 (E_RNA) where: Base-Base interactions energy: -464.690 where: short stacking energy: -194.977 Base-Backbone interact. energy: 0.637 local terms energy: -220.838811 where: bonds (distance) C4'-P energy: -46.841 bonds (distance) P-C4' energy: -39.233 flat angles C4'-P-C4' energy: -46.623 flat angles P-C4'-P energy: -38.296 tors. eta vs tors. theta energy: -49.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -657.495983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.495983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.495983 (E_RNA) where: Base-Base interactions energy: -440.578 where: short stacking energy: -199.692 Base-Backbone interact. energy: -0.837 local terms energy: -216.081403 where: bonds (distance) C4'-P energy: -31.765 bonds (distance) P-C4' energy: -42.119 flat angles C4'-P-C4' energy: -56.047 flat angles P-C4'-P energy: -29.118 tors. eta vs tors. theta energy: -57.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -610.699187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.699187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.699187 (E_RNA) where: Base-Base interactions energy: -392.077 where: short stacking energy: -168.873 Base-Backbone interact. energy: 1.733 local terms energy: -220.355292 where: bonds (distance) C4'-P energy: -47.439 bonds (distance) P-C4' energy: -56.325 flat angles C4'-P-C4' energy: -48.996 flat angles P-C4'-P energy: -31.582 tors. eta vs tors. theta energy: -36.013 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: 8, replica: 10 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -485.040986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.040986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.040986 (E_RNA) where: Base-Base interactions energy: -298.911 where: short stacking energy: -144.695 Base-Backbone interact. energy: -1.119 local terms energy: -185.010925 where: bonds (distance) C4'-P energy: -34.938 bonds (distance) P-C4' energy: -49.979 flat angles C4'-P-C4' energy: -40.927 flat angles P-C4'-P energy: -29.746 tors. eta vs tors. theta energy: -29.421 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: 4 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -247.285410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.285410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.285410 (E_RNA) where: Base-Base interactions energy: -89.217 where: short stacking energy: -71.321 Base-Backbone interact. energy: -0.186 local terms energy: -157.881829 where: bonds (distance) C4'-P energy: -42.324 bonds (distance) P-C4' energy: -49.604 flat angles C4'-P-C4' energy: -40.373 flat angles P-C4'-P energy: -25.395 tors. eta vs tors. theta energy: -0.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -226.181732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.181732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.181732 (E_RNA) where: Base-Base interactions energy: -79.598 where: short stacking energy: -70.364 Base-Backbone interact. energy: 2.799 local terms energy: -149.382780 where: bonds (distance) C4'-P energy: -43.974 bonds (distance) P-C4' energy: -46.730 flat angles C4'-P-C4' energy: -44.230 flat angles P-C4'-P energy: -17.518 tors. eta vs tors. theta energy: 3.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -906.659700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.659700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.659700 (E_RNA) where: Base-Base interactions energy: -618.997 where: short stacking energy: -265.695 Base-Backbone interact. energy: -1.029 local terms energy: -286.633647 where: bonds (distance) C4'-P energy: -51.364 bonds (distance) P-C4' energy: -55.437 flat angles C4'-P-C4' energy: -63.161 flat angles P-C4'-P energy: -34.655 tors. eta vs tors. theta energy: -82.016 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: 2, replica: 8 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -866.474678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.474678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.474678 (E_RNA) where: Base-Base interactions energy: -594.834 where: short stacking energy: -249.667 Base-Backbone interact. energy: -1.364 local terms energy: -270.277013 where: bonds (distance) C4'-P energy: -50.498 bonds (distance) P-C4' energy: -50.115 flat angles C4'-P-C4' energy: -57.574 flat angles P-C4'-P energy: -37.491 tors. eta vs tors. theta energy: -74.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -805.204045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.204045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.204045 (E_RNA) where: Base-Base interactions energy: -540.866 where: short stacking energy: -257.515 Base-Backbone interact. energy: -3.040 local terms energy: -261.297694 where: bonds (distance) C4'-P energy: -47.785 bonds (distance) P-C4' energy: -54.779 flat angles C4'-P-C4' energy: -56.797 flat angles P-C4'-P energy: -31.737 tors. eta vs tors. theta energy: -70.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -778.113371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.113371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.113371 (E_RNA) where: Base-Base interactions energy: -530.484 where: short stacking energy: -228.878 Base-Backbone interact. energy: 0.510 local terms energy: -248.139493 where: bonds (distance) C4'-P energy: -46.720 bonds (distance) P-C4' energy: -44.354 flat angles C4'-P-C4' energy: -52.922 flat angles P-C4'-P energy: -37.335 tors. eta vs tors. theta energy: -66.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -707.531985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.531985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.531985 (E_RNA) where: Base-Base interactions energy: -480.043 where: short stacking energy: -206.996 Base-Backbone interact. energy: 0.311 local terms energy: -227.799257 where: bonds (distance) C4'-P energy: -37.949 bonds (distance) P-C4' energy: -47.032 flat angles C4'-P-C4' energy: -53.954 flat angles P-C4'-P energy: -38.026 tors. eta vs tors. theta energy: -50.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -648.168351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.168351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.168351 (E_RNA) where: Base-Base interactions energy: -414.271 where: short stacking energy: -172.395 Base-Backbone interact. energy: -1.558 local terms energy: -232.339190 where: bonds (distance) C4'-P energy: -40.100 bonds (distance) P-C4' energy: -46.149 flat angles C4'-P-C4' energy: -54.131 flat angles P-C4'-P energy: -45.392 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: 7, replica: 7 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -596.238386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.238386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.238386 (E_RNA) where: Base-Base interactions energy: -399.099 where: short stacking energy: -163.111 Base-Backbone interact. energy: -0.811 local terms energy: -196.328543 where: bonds (distance) C4'-P energy: -40.450 bonds (distance) P-C4' energy: -46.212 flat angles C4'-P-C4' energy: -43.077 flat angles P-C4'-P energy: -25.265 tors. eta vs tors. theta energy: -41.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -417.531060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.531060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.531060 (E_RNA) where: Base-Base interactions energy: -239.386 where: short stacking energy: -124.455 Base-Backbone interact. energy: 0.398 local terms energy: -178.543191 where: bonds (distance) C4'-P energy: -32.966 bonds (distance) P-C4' energy: -42.175 flat angles C4'-P-C4' energy: -51.232 flat angles P-C4'-P energy: -32.842 tors. eta vs tors. theta energy: -19.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -243.112207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.112207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.112207 (E_RNA) where: Base-Base interactions energy: -88.894 where: short stacking energy: -82.439 Base-Backbone interact. energy: 3.185 local terms energy: -157.403387 where: bonds (distance) C4'-P energy: -40.772 bonds (distance) P-C4' energy: -41.074 flat angles C4'-P-C4' energy: -35.455 flat angles P-C4'-P energy: -23.818 tors. eta vs tors. theta energy: -16.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -233.126722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.126722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.126722 (E_RNA) where: Base-Base interactions energy: -94.242 where: short stacking energy: -85.449 Base-Backbone interact. energy: -0.649 local terms energy: -138.236168 where: bonds (distance) C4'-P energy: -41.736 bonds (distance) P-C4' energy: -39.444 flat angles C4'-P-C4' energy: -36.820 flat angles P-C4'-P energy: -24.223 tors. eta vs tors. theta energy: 3.987 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: 3 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -915.453929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.453929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.453929 (E_RNA) where: Base-Base interactions energy: -633.336 where: short stacking energy: -266.801 Base-Backbone interact. energy: -1.190 local terms energy: -280.927613 where: bonds (distance) C4'-P energy: -52.838 bonds (distance) P-C4' energy: -59.731 flat angles C4'-P-C4' energy: -50.863 flat angles P-C4'-P energy: -43.856 tors. eta vs tors. theta energy: -73.640 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: 8 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -857.763273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.763273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.763273 (E_RNA) where: Base-Base interactions energy: -578.969 where: short stacking energy: -254.641 Base-Backbone interact. energy: -0.568 local terms energy: -278.226505 where: bonds (distance) C4'-P energy: -50.642 bonds (distance) P-C4' energy: -48.254 flat angles C4'-P-C4' energy: -55.809 flat angles P-C4'-P energy: -47.277 tors. eta vs tors. theta energy: -76.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -799.796041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.796041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.796041 (E_RNA) where: Base-Base interactions energy: -541.493 where: short stacking energy: -240.715 Base-Backbone interact. energy: 1.441 local terms energy: -259.744173 where: bonds (distance) C4'-P energy: -51.064 bonds (distance) P-C4' energy: -50.653 flat angles C4'-P-C4' energy: -55.211 flat angles P-C4'-P energy: -35.043 tors. eta vs tors. theta energy: -67.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -791.521776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.521776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.521776 (E_RNA) where: Base-Base interactions energy: -558.721 where: short stacking energy: -247.151 Base-Backbone interact. energy: -1.316 local terms energy: -231.484574 where: bonds (distance) C4'-P energy: -40.425 bonds (distance) P-C4' energy: -40.315 flat angles C4'-P-C4' energy: -45.332 flat angles P-C4'-P energy: -38.846 tors. eta vs tors. theta energy: -66.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -697.868794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.868794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.868794 (E_RNA) where: Base-Base interactions energy: -468.639 where: short stacking energy: -206.028 Base-Backbone interact. energy: -0.644 local terms energy: -228.586059 where: bonds (distance) C4'-P energy: -43.578 bonds (distance) P-C4' energy: -42.206 flat angles C4'-P-C4' energy: -51.481 flat angles P-C4'-P energy: -39.905 tors. eta vs tors. theta energy: -51.415 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: 6, replica: 7 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -637.554883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.554883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.554883 (E_RNA) where: Base-Base interactions energy: -411.832 where: short stacking energy: -182.330 Base-Backbone interact. energy: -0.867 local terms energy: -224.856002 where: bonds (distance) C4'-P energy: -48.645 bonds (distance) P-C4' energy: -47.556 flat angles C4'-P-C4' energy: -51.670 flat angles P-C4'-P energy: -34.218 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: 7, replica: 1 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -652.471367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.471367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.471367 (E_RNA) where: Base-Base interactions energy: -433.926 where: short stacking energy: -193.958 Base-Backbone interact. energy: -0.821 local terms energy: -217.725010 where: bonds (distance) C4'-P energy: -43.185 bonds (distance) P-C4' energy: -45.027 flat angles C4'-P-C4' energy: -50.791 flat angles P-C4'-P energy: -29.344 tors. eta vs tors. theta energy: -49.377 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: 10 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -471.847220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.847220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.847220 (E_RNA) where: Base-Base interactions energy: -274.305 where: short stacking energy: -127.030 Base-Backbone interact. energy: -0.318 local terms energy: -197.224341 where: bonds (distance) C4'-P energy: -46.766 bonds (distance) P-C4' energy: -51.259 flat angles C4'-P-C4' energy: -47.843 flat angles P-C4'-P energy: -23.754 tors. eta vs tors. theta energy: -27.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -236.353616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.353616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.353616 (E_RNA) where: Base-Base interactions energy: -97.532 where: short stacking energy: -79.692 Base-Backbone interact. energy: -1.927 local terms energy: -136.894477 where: bonds (distance) C4'-P energy: -43.219 bonds (distance) P-C4' energy: -49.558 flat angles C4'-P-C4' energy: -36.623 flat angles P-C4'-P energy: -16.005 tors. eta vs tors. theta energy: 8.510 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: 4 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -222.989370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.989370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.989370 (E_RNA) where: Base-Base interactions energy: -75.385 where: short stacking energy: -52.853 Base-Backbone interact. energy: -0.229 local terms energy: -147.374792 where: bonds (distance) C4'-P energy: -37.994 bonds (distance) P-C4' energy: -47.046 flat angles C4'-P-C4' energy: -37.383 flat angles P-C4'-P energy: -27.151 tors. eta vs tors. theta energy: 2.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -915.732137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.732137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.732137 (E_RNA) where: Base-Base interactions energy: -641.763 where: short stacking energy: -264.377 Base-Backbone interact. energy: -1.025 local terms energy: -272.944342 where: bonds (distance) C4'-P energy: -51.634 bonds (distance) P-C4' energy: -48.275 flat angles C4'-P-C4' energy: -57.520 flat angles P-C4'-P energy: -35.853 tors. eta vs tors. theta energy: -79.663 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: 318 Temperature: 0.950000 Total energy: -855.017650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.017650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.017650 (E_RNA) where: Base-Base interactions energy: -585.380 where: short stacking energy: -256.104 Base-Backbone interact. energy: -1.855 local terms energy: -267.782620 where: bonds (distance) C4'-P energy: -48.292 bonds (distance) P-C4' energy: -48.188 flat angles C4'-P-C4' energy: -61.546 flat angles P-C4'-P energy: -38.072 tors. eta vs tors. theta energy: -71.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -780.733767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.733767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.733767 (E_RNA) where: Base-Base interactions energy: -534.597 where: short stacking energy: -235.962 Base-Backbone interact. energy: -1.378 local terms energy: -244.759522 where: bonds (distance) C4'-P energy: -44.323 bonds (distance) P-C4' energy: -50.557 flat angles C4'-P-C4' energy: -49.853 flat angles P-C4'-P energy: -38.486 tors. eta vs tors. theta energy: -61.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -802.852612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.852612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.852612 (E_RNA) where: Base-Base interactions energy: -552.583 where: short stacking energy: -245.240 Base-Backbone interact. energy: -0.691 local terms energy: -249.578769 where: bonds (distance) C4'-P energy: -48.459 bonds (distance) P-C4' energy: -47.373 flat angles C4'-P-C4' energy: -52.112 flat angles P-C4'-P energy: -31.050 tors. eta vs tors. theta energy: -70.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -694.673415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.673415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.673415 (E_RNA) where: Base-Base interactions energy: -495.027 where: short stacking energy: -208.203 Base-Backbone interact. energy: -0.828 local terms energy: -198.818799 where: bonds (distance) C4'-P energy: -35.522 bonds (distance) P-C4' energy: -42.374 flat angles C4'-P-C4' energy: -44.416 flat angles P-C4'-P energy: -24.996 tors. eta vs tors. theta energy: -51.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -660.417489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.417489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.417489 (E_RNA) where: Base-Base interactions energy: -441.337 where: short stacking energy: -192.233 Base-Backbone interact. energy: 2.089 local terms energy: -221.169890 where: bonds (distance) C4'-P energy: -40.079 bonds (distance) P-C4' energy: -53.206 flat angles C4'-P-C4' energy: -47.007 flat angles P-C4'-P energy: -27.898 tors. eta vs tors. theta energy: -52.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -599.945412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.945412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.945412 (E_RNA) where: Base-Base interactions energy: -378.945 where: short stacking energy: -167.499 Base-Backbone interact. energy: -0.335 local terms energy: -220.665462 where: bonds (distance) C4'-P energy: -46.555 bonds (distance) P-C4' energy: -41.928 flat angles C4'-P-C4' energy: -47.793 flat angles P-C4'-P energy: -39.222 tors. eta vs tors. theta energy: -45.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -510.728878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.728878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.728878 (E_RNA) where: Base-Base interactions energy: -313.326 where: short stacking energy: -163.350 Base-Backbone interact. energy: 0.300 local terms energy: -197.703148 where: bonds (distance) C4'-P energy: -49.794 bonds (distance) P-C4' energy: -49.454 flat angles C4'-P-C4' energy: -47.205 flat angles P-C4'-P energy: -22.025 tors. eta vs tors. theta energy: -29.225 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: 4 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -267.893262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.893262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.893262 (E_RNA) where: Base-Base interactions energy: -122.754 where: short stacking energy: -100.320 Base-Backbone interact. energy: 1.776 local terms energy: -146.915535 where: bonds (distance) C4'-P energy: -40.942 bonds (distance) P-C4' energy: -44.632 flat angles C4'-P-C4' energy: -40.217 flat angles P-C4'-P energy: -18.836 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: 10, replica: 2 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -277.097182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.097182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.097182 (E_RNA) where: Base-Base interactions energy: -137.688 where: short stacking energy: -85.559 Base-Backbone interact. energy: 1.491 local terms energy: -140.900589 where: bonds (distance) C4'-P energy: -41.328 bonds (distance) P-C4' energy: -51.008 flat angles C4'-P-C4' energy: -25.776 flat angles P-C4'-P energy: -17.606 tors. eta vs tors. theta energy: -5.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -902.544406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.544406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.544406 (E_RNA) where: Base-Base interactions energy: -623.394 where: short stacking energy: -259.320 Base-Backbone interact. energy: 1.778 local terms energy: -280.927465 where: bonds (distance) C4'-P energy: -44.021 bonds (distance) P-C4' energy: -53.209 flat angles C4'-P-C4' energy: -61.030 flat angles P-C4'-P energy: -40.320 tors. eta vs tors. theta energy: -82.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -866.745543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.745543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.745543 (E_RNA) where: Base-Base interactions energy: -585.768 where: short stacking energy: -260.699 Base-Backbone interact. energy: -1.474 local terms energy: -279.503238 where: bonds (distance) C4'-P energy: -53.279 bonds (distance) P-C4' energy: -50.960 flat angles C4'-P-C4' energy: -59.312 flat angles P-C4'-P energy: -40.918 tors. eta vs tors. theta energy: -75.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -814.024484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.024484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.024484 (E_RNA) where: Base-Base interactions energy: -556.689 where: short stacking energy: -248.226 Base-Backbone interact. energy: -2.794 local terms energy: -254.542285 where: bonds (distance) C4'-P energy: -43.922 bonds (distance) P-C4' energy: -46.185 flat angles C4'-P-C4' energy: -48.881 flat angles P-C4'-P energy: -42.259 tors. eta vs tors. theta energy: -73.295 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: 9 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -791.668205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.668205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.668205 (E_RNA) where: Base-Base interactions energy: -536.052 where: short stacking energy: -236.267 Base-Backbone interact. energy: -0.805 local terms energy: -254.811472 where: bonds (distance) C4'-P energy: -52.311 bonds (distance) P-C4' energy: -44.832 flat angles C4'-P-C4' energy: -58.962 flat angles P-C4'-P energy: -28.511 tors. eta vs tors. theta energy: -70.195 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: 6 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -680.164612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.164612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.164612 (E_RNA) where: Base-Base interactions energy: -457.901 where: short stacking energy: -186.957 Base-Backbone interact. energy: -0.644 local terms energy: -221.620223 where: bonds (distance) C4'-P energy: -41.569 bonds (distance) P-C4' energy: -50.076 flat angles C4'-P-C4' energy: -47.351 flat angles P-C4'-P energy: -33.047 tors. eta vs tors. theta energy: -49.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -649.454204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.454204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.454204 (E_RNA) where: Base-Base interactions energy: -434.673 where: short stacking energy: -179.032 Base-Backbone interact. energy: -0.550 local terms energy: -214.231723 where: bonds (distance) C4'-P energy: -43.650 bonds (distance) P-C4' energy: -51.124 flat angles C4'-P-C4' energy: -44.538 flat angles P-C4'-P energy: -25.210 tors. eta vs tors. theta energy: -49.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -616.626176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.626176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.626176 (E_RNA) where: Base-Base interactions energy: -403.943 where: short stacking energy: -173.507 Base-Backbone interact. energy: 0.039 local terms energy: -212.722408 where: bonds (distance) C4'-P energy: -36.728 bonds (distance) P-C4' energy: -47.553 flat angles C4'-P-C4' energy: -46.375 flat angles P-C4'-P energy: -36.757 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: 8, replica: 10 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -554.173558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.173558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.173558 (E_RNA) where: Base-Base interactions energy: -345.013 where: short stacking energy: -162.140 Base-Backbone interact. energy: 0.873 local terms energy: -210.033229 where: bonds (distance) C4'-P energy: -46.204 bonds (distance) P-C4' energy: -51.211 flat angles C4'-P-C4' energy: -43.667 flat angles P-C4'-P energy: -33.431 tors. eta vs tors. theta energy: -35.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -239.024353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.024353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.024353 (E_RNA) where: Base-Base interactions energy: -87.736 where: short stacking energy: -70.923 Base-Backbone interact. energy: -0.537 local terms energy: -150.751232 where: bonds (distance) C4'-P energy: -43.039 bonds (distance) P-C4' energy: -46.093 flat angles C4'-P-C4' energy: -26.497 flat angles P-C4'-P energy: -25.574 tors. eta vs tors. theta energy: -9.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -265.513216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.513216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.513216 (E_RNA) where: Base-Base interactions energy: -125.786 where: short stacking energy: -69.994 Base-Backbone interact. energy: -0.014 local terms energy: -139.712325 where: bonds (distance) C4'-P energy: -34.716 bonds (distance) P-C4' energy: -46.671 flat angles C4'-P-C4' energy: -36.032 flat angles P-C4'-P energy: -11.804 tors. eta vs tors. theta energy: -10.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -915.339481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.339481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.339481 (E_RNA) where: Base-Base interactions energy: -643.485 where: short stacking energy: -263.329 Base-Backbone interact. energy: 1.002 local terms energy: -272.857157 where: bonds (distance) C4'-P energy: -50.460 bonds (distance) P-C4' energy: -51.090 flat angles C4'-P-C4' energy: -58.837 flat angles P-C4'-P energy: -38.387 tors. eta vs tors. theta energy: -74.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -844.599548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.599548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.599548 (E_RNA) where: Base-Base interactions energy: -569.670 where: short stacking energy: -258.827 Base-Backbone interact. energy: -1.854 local terms energy: -273.075076 where: bonds (distance) C4'-P energy: -55.599 bonds (distance) P-C4' energy: -53.234 flat angles C4'-P-C4' energy: -48.125 flat angles P-C4'-P energy: -36.694 tors. eta vs tors. theta energy: -79.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -820.174416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.174416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.174416 (E_RNA) where: Base-Base interactions energy: -544.332 where: short stacking energy: -252.942 Base-Backbone interact. energy: -1.313 local terms energy: -274.529625 where: bonds (distance) C4'-P energy: -54.966 bonds (distance) P-C4' energy: -48.802 flat angles C4'-P-C4' energy: -54.722 flat angles P-C4'-P energy: -42.905 tors. eta vs tors. theta energy: -73.134 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: 9 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -797.300764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.300764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.300764 (E_RNA) where: Base-Base interactions energy: -536.790 where: short stacking energy: -237.806 Base-Backbone interact. energy: -2.067 local terms energy: -258.444623 where: bonds (distance) C4'-P energy: -48.268 bonds (distance) P-C4' energy: -46.414 flat angles C4'-P-C4' energy: -57.230 flat angles P-C4'-P energy: -38.366 tors. eta vs tors. theta energy: -68.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -689.754719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.754719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.754719 (E_RNA) where: Base-Base interactions energy: -459.971 where: short stacking energy: -194.642 Base-Backbone interact. energy: -0.076 local terms energy: -229.707628 where: bonds (distance) C4'-P energy: -36.835 bonds (distance) P-C4' energy: -50.892 flat angles C4'-P-C4' energy: -55.044 flat angles P-C4'-P energy: -38.073 tors. eta vs tors. theta energy: -48.865 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: 6, replica: 7 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -629.969458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.969458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.969458 (E_RNA) where: Base-Base interactions energy: -411.586 where: short stacking energy: -179.547 Base-Backbone interact. energy: 1.623 local terms energy: -220.006476 where: bonds (distance) C4'-P energy: -49.109 bonds (distance) P-C4' energy: -40.673 flat angles C4'-P-C4' energy: -55.034 flat angles P-C4'-P energy: -35.141 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: 7, replica: 1 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -595.186984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.186984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.186984 (E_RNA) where: Base-Base interactions energy: -394.869 where: short stacking energy: -166.816 Base-Backbone interact. energy: 1.384 local terms energy: -201.701586 where: bonds (distance) C4'-P energy: -27.283 bonds (distance) P-C4' energy: -49.003 flat angles C4'-P-C4' energy: -43.785 flat angles P-C4'-P energy: -36.326 tors. eta vs tors. theta energy: -45.304 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: 10 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -548.157140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.157140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.157140 (E_RNA) where: Base-Base interactions energy: -370.553 where: short stacking energy: -151.691 Base-Backbone interact. energy: 0.095 local terms energy: -177.698524 where: bonds (distance) C4'-P energy: -48.154 bonds (distance) P-C4' energy: -36.141 flat angles C4'-P-C4' energy: -34.235 flat angles P-C4'-P energy: -26.440 tors. eta vs tors. theta energy: -32.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -315.008241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.008241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.008241 (E_RNA) where: Base-Base interactions energy: -155.534 where: short stacking energy: -87.512 Base-Backbone interact. energy: -0.374 local terms energy: -159.099640 where: bonds (distance) C4'-P energy: -45.855 bonds (distance) P-C4' energy: -44.443 flat angles C4'-P-C4' energy: -41.450 flat angles P-C4'-P energy: -17.278 tors. eta vs tors. theta energy: -10.073 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: 4 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -232.021463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.021463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.021463 (E_RNA) where: Base-Base interactions energy: -88.580 where: short stacking energy: -77.654 Base-Backbone interact. energy: -1.287 local terms energy: -142.154709 where: bonds (distance) C4'-P energy: -44.417 bonds (distance) P-C4' energy: -27.155 flat angles C4'-P-C4' energy: -35.799 flat angles P-C4'-P energy: -23.420 tors. eta vs tors. theta energy: -11.364 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: 1, replica: 3 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -894.548203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.548203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.548203 (E_RNA) where: Base-Base interactions energy: -616.527 where: short stacking energy: -258.671 Base-Backbone interact. energy: -0.737 local terms energy: -277.284408 where: bonds (distance) C4'-P energy: -48.100 bonds (distance) P-C4' energy: -56.193 flat angles C4'-P-C4' energy: -59.710 flat angles P-C4'-P energy: -34.378 tors. eta vs tors. theta energy: -78.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -852.820811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.820811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.820811 (E_RNA) where: Base-Base interactions energy: -585.203 where: short stacking energy: -265.151 Base-Backbone interact. energy: -0.864 local terms energy: -266.754248 where: bonds (distance) C4'-P energy: -50.234 bonds (distance) P-C4' energy: -46.298 flat angles C4'-P-C4' energy: -57.058 flat angles P-C4'-P energy: -37.236 tors. eta vs tors. theta energy: -75.929 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: 5 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -795.240993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.240993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.240993 (E_RNA) where: Base-Base interactions energy: -523.670 where: short stacking energy: -242.216 Base-Backbone interact. energy: -2.501 local terms energy: -269.069571 where: bonds (distance) C4'-P energy: -55.236 bonds (distance) P-C4' energy: -51.224 flat angles C4'-P-C4' energy: -55.294 flat angles P-C4'-P energy: -31.937 tors. eta vs tors. theta energy: -75.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -794.940120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.940120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.940120 (E_RNA) where: Base-Base interactions energy: -524.998 where: short stacking energy: -228.975 Base-Backbone interact. energy: -0.565 local terms energy: -269.377234 where: bonds (distance) C4'-P energy: -49.682 bonds (distance) P-C4' energy: -46.475 flat angles C4'-P-C4' energy: -58.579 flat angles P-C4'-P energy: -40.924 tors. eta vs tors. theta energy: -73.718 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: 321 Temperature: 1.100000 Total energy: -702.122063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.122063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.122063 (E_RNA) where: Base-Base interactions energy: -478.210 where: short stacking energy: -213.883 Base-Backbone interact. energy: 4.802 local terms energy: -228.714102 where: bonds (distance) C4'-P energy: -35.730 bonds (distance) P-C4' energy: -50.200 flat angles C4'-P-C4' energy: -46.246 flat angles P-C4'-P energy: -38.208 tors. eta vs tors. theta energy: -58.330 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: 7 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -646.372493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.372493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.372493 (E_RNA) where: Base-Base interactions energy: -429.954 where: short stacking energy: -181.987 Base-Backbone interact. energy: -0.527 local terms energy: -215.891010 where: bonds (distance) C4'-P energy: -45.735 bonds (distance) P-C4' energy: -55.731 flat angles C4'-P-C4' energy: -49.901 flat angles P-C4'-P energy: -23.582 tors. eta vs tors. theta energy: -40.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -569.508816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.508816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.508816 (E_RNA) where: Base-Base interactions energy: -351.226 where: short stacking energy: -148.922 Base-Backbone interact. energy: -1.254 local terms energy: -217.028298 where: bonds (distance) C4'-P energy: -53.592 bonds (distance) P-C4' energy: -43.107 flat angles C4'-P-C4' energy: -51.615 flat angles P-C4'-P energy: -32.547 tors. eta vs tors. theta energy: -36.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -563.301081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.301081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.301081 (E_RNA) where: Base-Base interactions energy: -367.428 where: short stacking energy: -159.787 Base-Backbone interact. energy: -0.829 local terms energy: -195.043669 where: bonds (distance) C4'-P energy: -37.185 bonds (distance) P-C4' energy: -37.536 flat angles C4'-P-C4' energy: -48.338 flat angles P-C4'-P energy: -29.387 tors. eta vs tors. theta energy: -42.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -295.542974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.542974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.542974 (E_RNA) where: Base-Base interactions energy: -125.414 where: short stacking energy: -75.296 Base-Backbone interact. energy: -0.802 local terms energy: -169.326484 where: bonds (distance) C4'-P energy: -53.095 bonds (distance) P-C4' energy: -48.717 flat angles C4'-P-C4' energy: -34.845 flat angles P-C4'-P energy: -26.814 tors. eta vs tors. theta energy: -5.855 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: 4 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -247.442862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.442862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.442862 (E_RNA) where: Base-Base interactions energy: -108.038 where: short stacking energy: -71.171 Base-Backbone interact. energy: -1.210 local terms energy: -138.195174 where: bonds (distance) C4'-P energy: -44.739 bonds (distance) P-C4' energy: -39.740 flat angles C4'-P-C4' energy: -33.161 flat angles P-C4'-P energy: -29.595 tors. eta vs tors. theta energy: 9.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -914.336626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.336626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.336626 (E_RNA) where: Base-Base interactions energy: -632.357 where: short stacking energy: -273.687 Base-Backbone interact. energy: -0.185 local terms energy: -281.794259 where: bonds (distance) C4'-P energy: -55.042 bonds (distance) P-C4' energy: -50.435 flat angles C4'-P-C4' energy: -60.586 flat angles P-C4'-P energy: -36.612 tors. eta vs tors. theta energy: -79.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -849.510467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.510467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.510467 (E_RNA) where: Base-Base interactions energy: -588.192 where: short stacking energy: -249.411 Base-Backbone interact. energy: -0.161 local terms energy: -261.157159 where: bonds (distance) C4'-P energy: -45.769 bonds (distance) P-C4' energy: -40.856 flat angles C4'-P-C4' energy: -60.854 flat angles P-C4'-P energy: -37.025 tors. eta vs tors. theta energy: -76.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -792.103019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.103019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.103019 (E_RNA) where: Base-Base interactions energy: -543.994 where: short stacking energy: -236.333 Base-Backbone interact. energy: -1.026 local terms energy: -247.083036 where: bonds (distance) C4'-P energy: -54.250 bonds (distance) P-C4' energy: -45.700 flat angles C4'-P-C4' energy: -50.163 flat angles P-C4'-P energy: -36.807 tors. eta vs tors. theta energy: -60.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -806.675828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.675828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.675828 (E_RNA) where: Base-Base interactions energy: -536.068 where: short stacking energy: -241.180 Base-Backbone interact. energy: -0.964 local terms energy: -269.643807 where: bonds (distance) C4'-P energy: -51.876 bonds (distance) P-C4' energy: -44.472 flat angles C4'-P-C4' energy: -62.734 flat angles P-C4'-P energy: -37.804 tors. eta vs tors. theta energy: -72.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -706.655534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.655534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.655534 (E_RNA) where: Base-Base interactions energy: -467.940 where: short stacking energy: -194.440 Base-Backbone interact. energy: -0.855 local terms energy: -237.860332 where: bonds (distance) C4'-P energy: -49.636 bonds (distance) P-C4' energy: -40.809 flat angles C4'-P-C4' energy: -49.147 flat angles P-C4'-P energy: -41.673 tors. eta vs tors. theta energy: -56.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -624.759311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.759311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.759311 (E_RNA) where: Base-Base interactions energy: -414.576 where: short stacking energy: -182.094 Base-Backbone interact. energy: -1.788 local terms energy: -208.394915 where: bonds (distance) C4'-P energy: -38.349 bonds (distance) P-C4' energy: -47.220 flat angles C4'-P-C4' energy: -49.418 flat angles P-C4'-P energy: -32.385 tors. eta vs tors. theta energy: -41.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -586.002350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.002350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.002350 (E_RNA) where: Base-Base interactions energy: -369.281 where: short stacking energy: -181.332 Base-Backbone interact. energy: 0.694 local terms energy: -217.415084 where: bonds (distance) C4'-P energy: -45.069 bonds (distance) P-C4' energy: -51.831 flat angles C4'-P-C4' energy: -51.334 flat angles P-C4'-P energy: -27.540 tors. eta vs tors. theta energy: -41.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -521.013679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.013679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.013679 (E_RNA) where: Base-Base interactions energy: -334.440 where: short stacking energy: -142.573 Base-Backbone interact. energy: 2.174 local terms energy: -188.748052 where: bonds (distance) C4'-P energy: -38.290 bonds (distance) P-C4' energy: -54.540 flat angles C4'-P-C4' energy: -34.419 flat angles P-C4'-P energy: -26.061 tors. eta vs tors. theta energy: -35.438 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: 2 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -290.464689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.464689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.464689 (E_RNA) where: Base-Base interactions energy: -132.035 where: short stacking energy: -83.692 Base-Backbone interact. energy: 3.126 local terms energy: -161.555210 where: bonds (distance) C4'-P energy: -45.523 bonds (distance) P-C4' energy: -54.111 flat angles C4'-P-C4' energy: -33.009 flat angles P-C4'-P energy: -22.982 tors. eta vs tors. theta energy: -5.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -234.343328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.343328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.343328 (E_RNA) where: Base-Base interactions energy: -88.219 where: short stacking energy: -69.735 Base-Backbone interact. energy: -1.523 local terms energy: -144.601822 where: bonds (distance) C4'-P energy: -36.071 bonds (distance) P-C4' energy: -43.322 flat angles C4'-P-C4' energy: -39.203 flat angles P-C4'-P energy: -24.543 tors. eta vs tors. theta energy: -1.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -914.462624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.462624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.462624 (E_RNA) where: Base-Base interactions energy: -645.066 where: short stacking energy: -275.856 Base-Backbone interact. energy: 0.130 local terms energy: -269.526841 where: bonds (distance) C4'-P energy: -48.384 bonds (distance) P-C4' energy: -52.784 flat angles C4'-P-C4' energy: -56.493 flat angles P-C4'-P energy: -33.786 tors. eta vs tors. theta energy: -78.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -834.955553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.955553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.955553 (E_RNA) where: Base-Base interactions energy: -561.074 where: short stacking energy: -233.489 Base-Backbone interact. energy: -0.626 local terms energy: -273.255458 where: bonds (distance) C4'-P energy: -49.341 bonds (distance) P-C4' energy: -56.476 flat angles C4'-P-C4' energy: -49.116 flat angles P-C4'-P energy: -42.662 tors. eta vs tors. theta energy: -75.661 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: 323 Temperature: 1.000000 Total energy: -786.756436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.756436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.756436 (E_RNA) where: Base-Base interactions energy: -519.789 where: short stacking energy: -231.677 Base-Backbone interact. energy: -1.494 local terms energy: -265.473224 where: bonds (distance) C4'-P energy: -50.955 bonds (distance) P-C4' energy: -57.439 flat angles C4'-P-C4' energy: -53.376 flat angles P-C4'-P energy: -35.469 tors. eta vs tors. theta energy: -68.234 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: 9 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -787.438830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.438830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.438830 (E_RNA) where: Base-Base interactions energy: -543.687 where: short stacking energy: -251.519 Base-Backbone interact. energy: -1.137 local terms energy: -242.614873 where: bonds (distance) C4'-P energy: -46.436 bonds (distance) P-C4' energy: -39.823 flat angles C4'-P-C4' energy: -48.247 flat angles P-C4'-P energy: -37.076 tors. eta vs tors. theta energy: -71.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -735.751590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.751590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.751590 (E_RNA) where: Base-Base interactions energy: -492.397 where: short stacking energy: -229.731 Base-Backbone interact. energy: -0.684 local terms energy: -242.670406 where: bonds (distance) C4'-P energy: -43.814 bonds (distance) P-C4' energy: -52.925 flat angles C4'-P-C4' energy: -53.835 flat angles P-C4'-P energy: -29.274 tors. eta vs tors. theta energy: -62.822 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: 10 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -595.569533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.569533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.569533 (E_RNA) where: Base-Base interactions energy: -382.685 where: short stacking energy: -181.488 Base-Backbone interact. energy: -2.500 local terms energy: -210.384039 where: bonds (distance) C4'-P energy: -48.123 bonds (distance) P-C4' energy: -48.622 flat angles C4'-P-C4' energy: -39.080 flat angles P-C4'-P energy: -28.808 tors. eta vs tors. theta energy: -45.751 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: 7 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -554.754700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.754700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.754700 (E_RNA) where: Base-Base interactions energy: -376.206 where: short stacking energy: -168.128 Base-Backbone interact. energy: 1.304 local terms energy: -179.852452 where: bonds (distance) C4'-P energy: -28.644 bonds (distance) P-C4' energy: -54.094 flat angles C4'-P-C4' energy: -44.736 flat angles P-C4'-P energy: -21.774 tors. eta vs tors. theta energy: -30.605 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: 1 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -451.913226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.913226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.913226 (E_RNA) where: Base-Base interactions energy: -269.075 where: short stacking energy: -114.511 Base-Backbone interact. energy: -1.876 local terms energy: -180.962599 where: bonds (distance) C4'-P energy: -41.277 bonds (distance) P-C4' energy: -43.589 flat angles C4'-P-C4' energy: -38.067 flat angles P-C4'-P energy: -28.664 tors. eta vs tors. theta energy: -29.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -284.635479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.635479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.635479 (E_RNA) where: Base-Base interactions energy: -140.085 where: short stacking energy: -71.810 Base-Backbone interact. energy: -0.503 local terms energy: -144.047128 where: bonds (distance) C4'-P energy: -40.538 bonds (distance) P-C4' energy: -45.204 flat angles C4'-P-C4' energy: -48.432 flat angles P-C4'-P energy: -16.997 tors. eta vs tors. theta energy: 7.123 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: 4 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -226.820447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.820447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.820447 (E_RNA) where: Base-Base interactions energy: -103.283 where: short stacking energy: -100.980 Base-Backbone interact. energy: -0.224 local terms energy: -123.313313 where: bonds (distance) C4'-P energy: -24.253 bonds (distance) P-C4' energy: -42.768 flat angles C4'-P-C4' energy: -39.899 flat angles P-C4'-P energy: -11.036 tors. eta vs tors. theta energy: -5.357 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: 8 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -879.143433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.143433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.143433 (E_RNA) where: Base-Base interactions energy: -590.305 where: short stacking energy: -260.141 Base-Backbone interact. energy: -2.373 local terms energy: -286.465194 where: bonds (distance) C4'-P energy: -56.869 bonds (distance) P-C4' energy: -58.801 flat angles C4'-P-C4' energy: -60.108 flat angles P-C4'-P energy: -41.814 tors. eta vs tors. theta energy: -68.873 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: 3 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -897.121095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.121095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.121095 (E_RNA) where: Base-Base interactions energy: -633.604 where: short stacking energy: -273.870 Base-Backbone interact. energy: -1.086 local terms energy: -262.431245 where: bonds (distance) C4'-P energy: -51.647 bonds (distance) P-C4' energy: -48.736 flat angles C4'-P-C4' energy: -55.070 flat angles P-C4'-P energy: -30.804 tors. eta vs tors. theta energy: -76.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -782.964331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.964331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.964331 (E_RNA) where: Base-Base interactions energy: -518.122 where: short stacking energy: -242.136 Base-Backbone interact. energy: -0.871 local terms energy: -263.971774 where: bonds (distance) C4'-P energy: -47.168 bonds (distance) P-C4' energy: -39.670 flat angles C4'-P-C4' energy: -58.698 flat angles P-C4'-P energy: -44.325 tors. eta vs tors. theta energy: -74.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -791.023132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.023132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.023132 (E_RNA) where: Base-Base interactions energy: -533.960 where: short stacking energy: -233.123 Base-Backbone interact. energy: -1.502 local terms energy: -255.561432 where: bonds (distance) C4'-P energy: -39.238 bonds (distance) P-C4' energy: -45.288 flat angles C4'-P-C4' energy: -59.599 flat angles P-C4'-P energy: -42.096 tors. eta vs tors. theta energy: -69.340 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: 324 Temperature: 1.100000 Total energy: -702.648968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.648968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.648968 (E_RNA) where: Base-Base interactions energy: -471.941 where: short stacking energy: -208.376 Base-Backbone interact. energy: -0.798 local terms energy: -229.909413 where: bonds (distance) C4'-P energy: -51.713 bonds (distance) P-C4' energy: -46.275 flat angles C4'-P-C4' energy: -44.500 flat angles P-C4'-P energy: -25.171 tors. eta vs tors. theta energy: -62.250 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: 10 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -589.231516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.231516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.231516 (E_RNA) where: Base-Base interactions energy: -369.925 where: short stacking energy: -172.954 Base-Backbone interact. energy: -1.507 local terms energy: -217.800222 where: bonds (distance) C4'-P energy: -45.372 bonds (distance) P-C4' energy: -46.638 flat angles C4'-P-C4' energy: -57.743 flat angles P-C4'-P energy: -27.052 tors. eta vs tors. theta energy: -40.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -546.887466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.887466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.887466 (E_RNA) where: Base-Base interactions energy: -355.015 where: short stacking energy: -135.377 Base-Backbone interact. energy: 2.598 local terms energy: -194.470095 where: bonds (distance) C4'-P energy: -44.297 bonds (distance) P-C4' energy: -52.895 flat angles C4'-P-C4' energy: -35.536 flat angles P-C4'-P energy: -33.205 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: 1 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -447.007707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.007707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.007707 (E_RNA) where: Base-Base interactions energy: -267.408 where: short stacking energy: -119.321 Base-Backbone interact. energy: 0.086 local terms energy: -179.685514 where: bonds (distance) C4'-P energy: -37.618 bonds (distance) P-C4' energy: -47.962 flat angles C4'-P-C4' energy: -45.602 flat angles P-C4'-P energy: -21.804 tors. eta vs tors. theta energy: -26.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -292.288836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.288836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.288836 (E_RNA) where: Base-Base interactions energy: -144.264 where: short stacking energy: -100.575 Base-Backbone interact. energy: 1.745 local terms energy: -149.770683 where: bonds (distance) C4'-P energy: -31.886 bonds (distance) P-C4' energy: -41.657 flat angles C4'-P-C4' energy: -40.894 flat angles P-C4'-P energy: -21.602 tors. eta vs tors. theta energy: -13.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -243.266044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.266044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.266044 (E_RNA) where: Base-Base interactions energy: -85.406 where: short stacking energy: -67.418 Base-Backbone interact. energy: 1.255 local terms energy: -159.114560 where: bonds (distance) C4'-P energy: -44.548 bonds (distance) P-C4' energy: -50.975 flat angles C4'-P-C4' energy: -39.361 flat angles P-C4'-P energy: -20.956 tors. eta vs tors. theta energy: -3.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -874.691052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.691052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.691052 (E_RNA) where: Base-Base interactions energy: -590.855 where: short stacking energy: -268.267 Base-Backbone interact. energy: -1.414 local terms energy: -282.422841 where: bonds (distance) C4'-P energy: -43.110 bonds (distance) P-C4' energy: -58.838 flat angles C4'-P-C4' energy: -61.459 flat angles P-C4'-P energy: -34.575 tors. eta vs tors. theta energy: -84.441 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: 3 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -885.735186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.735186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.735186 (E_RNA) where: Base-Base interactions energy: -615.363 where: short stacking energy: -254.225 Base-Backbone interact. energy: -3.370 local terms energy: -267.002491 where: bonds (distance) C4'-P energy: -48.748 bonds (distance) P-C4' energy: -43.247 flat angles C4'-P-C4' energy: -58.507 flat angles P-C4'-P energy: -41.299 tors. eta vs tors. theta energy: -75.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -804.645057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.645057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.645057 (E_RNA) where: Base-Base interactions energy: -533.908 where: short stacking energy: -237.046 Base-Backbone interact. energy: -0.039 local terms energy: -270.697978 where: bonds (distance) C4'-P energy: -50.435 bonds (distance) P-C4' energy: -48.204 flat angles C4'-P-C4' energy: -62.308 flat angles P-C4'-P energy: -41.083 tors. eta vs tors. theta energy: -68.668 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: 9 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -791.491049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.491049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.491049 (E_RNA) where: Base-Base interactions energy: -542.052 where: short stacking energy: -228.145 Base-Backbone interact. energy: -0.846 local terms energy: -248.592710 where: bonds (distance) C4'-P energy: -46.535 bonds (distance) P-C4' energy: -45.269 flat angles C4'-P-C4' energy: -53.297 flat angles P-C4'-P energy: -34.530 tors. eta vs tors. theta energy: -68.962 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: 6 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -655.232456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.232456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.232456 (E_RNA) where: Base-Base interactions energy: -434.960 where: short stacking energy: -190.199 Base-Backbone interact. energy: -0.547 local terms energy: -219.725860 where: bonds (distance) C4'-P energy: -41.524 bonds (distance) P-C4' energy: -45.685 flat angles C4'-P-C4' energy: -49.370 flat angles P-C4'-P energy: -34.979 tors. eta vs tors. theta energy: -48.168 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: 325 Temperature: 1.150000 Total energy: -657.135744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.135744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.135744 (E_RNA) where: Base-Base interactions energy: -428.583 where: short stacking energy: -189.669 Base-Backbone interact. energy: 2.573 local terms energy: -231.126087 where: bonds (distance) C4'-P energy: -49.263 bonds (distance) P-C4' energy: -41.878 flat angles C4'-P-C4' energy: -57.601 flat angles P-C4'-P energy: -29.631 tors. eta vs tors. theta energy: -52.754 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: 7 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -549.925532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.925532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.925532 (E_RNA) where: Base-Base interactions energy: -350.399 where: short stacking energy: -146.017 Base-Backbone interact. energy: -1.059 local terms energy: -198.467974 where: bonds (distance) C4'-P energy: -41.932 bonds (distance) P-C4' energy: -44.717 flat angles C4'-P-C4' energy: -47.880 flat angles P-C4'-P energy: -33.540 tors. eta vs tors. theta energy: -30.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -440.399567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.399567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.399567 (E_RNA) where: Base-Base interactions energy: -254.571 where: short stacking energy: -129.845 Base-Backbone interact. energy: 0.013 local terms energy: -185.841669 where: bonds (distance) C4'-P energy: -40.240 bonds (distance) P-C4' energy: -52.172 flat angles C4'-P-C4' energy: -44.707 flat angles P-C4'-P energy: -25.048 tors. eta vs tors. theta energy: -23.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -286.360276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.360276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.360276 (E_RNA) where: Base-Base interactions energy: -128.980 where: short stacking energy: -77.052 Base-Backbone interact. energy: -0.495 local terms energy: -156.885769 where: bonds (distance) C4'-P energy: -38.211 bonds (distance) P-C4' energy: -33.593 flat angles C4'-P-C4' energy: -49.111 flat angles P-C4'-P energy: -28.363 tors. eta vs tors. theta energy: -7.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -224.202204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.202204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.202204 (E_RNA) where: Base-Base interactions energy: -81.402 where: short stacking energy: -73.196 Base-Backbone interact. energy: -0.879 local terms energy: -141.921072 where: bonds (distance) C4'-P energy: -44.758 bonds (distance) P-C4' energy: -45.073 flat angles C4'-P-C4' energy: -34.988 flat angles P-C4'-P energy: -18.971 tors. eta vs tors. theta energy: 1.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -913.590094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.590094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.590094 (E_RNA) where: Base-Base interactions energy: -654.037 where: short stacking energy: -274.290 Base-Backbone interact. energy: 0.945 local terms energy: -260.497684 where: bonds (distance) C4'-P energy: -42.769 bonds (distance) P-C4' energy: -53.502 flat angles C4'-P-C4' energy: -54.461 flat angles P-C4'-P energy: -38.007 tors. eta vs tors. theta energy: -71.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -859.277955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.277955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.277955 (E_RNA) where: Base-Base interactions energy: -567.652 where: short stacking energy: -248.842 Base-Backbone interact. energy: -0.263 local terms energy: -291.362715 where: bonds (distance) C4'-P energy: -55.382 bonds (distance) P-C4' energy: -62.322 flat angles C4'-P-C4' energy: -54.667 flat angles P-C4'-P energy: -44.601 tors. eta vs tors. theta energy: -74.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -799.737966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.737966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.737966 (E_RNA) where: Base-Base interactions energy: -534.544 where: short stacking energy: -241.287 Base-Backbone interact. energy: -1.235 local terms energy: -263.959136 where: bonds (distance) C4'-P energy: -51.299 bonds (distance) P-C4' energy: -51.105 flat angles C4'-P-C4' energy: -51.515 flat angles P-C4'-P energy: -36.156 tors. eta vs tors. theta energy: -73.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -778.550401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.550401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.550401 (E_RNA) where: Base-Base interactions energy: -530.790 where: short stacking energy: -230.490 Base-Backbone interact. energy: -2.059 local terms energy: -245.701308 where: bonds (distance) C4'-P energy: -48.647 bonds (distance) P-C4' energy: -49.636 flat angles C4'-P-C4' energy: -51.113 flat angles P-C4'-P energy: -39.130 tors. eta vs tors. theta energy: -57.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -675.301443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.301443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.301443 (E_RNA) where: Base-Base interactions energy: -451.402 where: short stacking energy: -213.860 Base-Backbone interact. energy: -1.023 local terms energy: -222.877201 where: bonds (distance) C4'-P energy: -38.858 bonds (distance) P-C4' energy: -44.785 flat angles C4'-P-C4' energy: -47.306 flat angles P-C4'-P energy: -32.000 tors. eta vs tors. theta energy: -59.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -634.001338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.001338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.001338 (E_RNA) where: Base-Base interactions energy: -430.413 where: short stacking energy: -175.102 Base-Backbone interact. energy: -0.857 local terms energy: -202.731783 where: bonds (distance) C4'-P energy: -43.236 bonds (distance) P-C4' energy: -39.875 flat angles C4'-P-C4' energy: -49.903 flat angles P-C4'-P energy: -28.960 tors. eta vs tors. theta energy: -40.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -554.727305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.727305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.727305 (E_RNA) where: Base-Base interactions energy: -355.583 where: short stacking energy: -154.624 Base-Backbone interact. energy: -1.498 local terms energy: -197.646669 where: bonds (distance) C4'-P energy: -46.207 bonds (distance) P-C4' energy: -53.140 flat angles C4'-P-C4' energy: -45.484 flat angles P-C4'-P energy: -26.341 tors. eta vs tors. theta energy: -26.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -491.542711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.542711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.542711 (E_RNA) where: Base-Base interactions energy: -304.125 where: short stacking energy: -137.268 Base-Backbone interact. energy: -0.392 local terms energy: -187.025506 where: bonds (distance) C4'-P energy: -47.189 bonds (distance) P-C4' energy: -45.244 flat angles C4'-P-C4' energy: -52.855 flat angles P-C4'-P energy: -22.212 tors. eta vs tors. theta energy: -19.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -248.028537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.028537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.028537 (E_RNA) where: Base-Base interactions energy: -94.126 where: short stacking energy: -80.577 Base-Backbone interact. energy: -0.168 local terms energy: -153.734265 where: bonds (distance) C4'-P energy: -37.139 bonds (distance) P-C4' energy: -47.689 flat angles C4'-P-C4' energy: -38.334 flat angles P-C4'-P energy: -23.860 tors. eta vs tors. theta energy: -6.713 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: 2 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -262.783635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.783635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.783635 (E_RNA) where: Base-Base interactions energy: -134.053 where: short stacking energy: -80.491 Base-Backbone interact. energy: -1.444 local terms energy: -127.286593 where: bonds (distance) C4'-P energy: -32.606 bonds (distance) P-C4' energy: -45.157 flat angles C4'-P-C4' energy: -50.573 flat angles P-C4'-P energy: -11.055 tors. eta vs tors. theta energy: 12.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -898.721279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.721279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.721279 (E_RNA) where: Base-Base interactions energy: -640.028 where: short stacking energy: -267.441 Base-Backbone interact. energy: -1.222 local terms energy: -257.470705 where: bonds (distance) C4'-P energy: -43.836 bonds (distance) P-C4' energy: -49.363 flat angles C4'-P-C4' energy: -58.150 flat angles P-C4'-P energy: -34.040 tors. eta vs tors. theta energy: -72.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -857.689487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.689487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.689487 (E_RNA) where: Base-Base interactions energy: -582.270 where: short stacking energy: -245.837 Base-Backbone interact. energy: -1.389 local terms energy: -274.030501 where: bonds (distance) C4'-P energy: -52.738 bonds (distance) P-C4' energy: -51.461 flat angles C4'-P-C4' energy: -57.967 flat angles P-C4'-P energy: -36.117 tors. eta vs tors. theta energy: -75.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -760.088250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.088250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.088250 (E_RNA) where: Base-Base interactions energy: -498.956 where: short stacking energy: -221.465 Base-Backbone interact. energy: -1.364 local terms energy: -259.768204 where: bonds (distance) C4'-P energy: -55.685 bonds (distance) P-C4' energy: -52.573 flat angles C4'-P-C4' energy: -50.759 flat angles P-C4'-P energy: -33.952 tors. eta vs tors. theta energy: -66.800 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: 9 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -810.669883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.669883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.669883 (E_RNA) where: Base-Base interactions energy: -565.426 where: short stacking energy: -257.861 Base-Backbone interact. energy: 1.872 local terms energy: -247.115430 where: bonds (distance) C4'-P energy: -52.425 bonds (distance) P-C4' energy: -42.043 flat angles C4'-P-C4' energy: -49.032 flat angles P-C4'-P energy: -33.128 tors. eta vs tors. theta energy: -70.487 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: 6 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -689.481748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.481748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.481748 (E_RNA) where: Base-Base interactions energy: -456.015 where: short stacking energy: -204.171 Base-Backbone interact. energy: -0.463 local terms energy: -233.003608 where: bonds (distance) C4'-P energy: -46.508 bonds (distance) P-C4' energy: -45.675 flat angles C4'-P-C4' energy: -53.056 flat angles P-C4'-P energy: -40.377 tors. eta vs tors. theta energy: -47.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -634.897494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.897494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.897494 (E_RNA) where: Base-Base interactions energy: -416.522 where: short stacking energy: -174.133 Base-Backbone interact. energy: -1.978 local terms energy: -216.397496 where: bonds (distance) C4'-P energy: -37.879 bonds (distance) P-C4' energy: -50.006 flat angles C4'-P-C4' energy: -50.278 flat angles P-C4'-P energy: -41.035 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: 7, replica: 7 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -608.760193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.760193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.760193 (E_RNA) where: Base-Base interactions energy: -395.231 where: short stacking energy: -168.217 Base-Backbone interact. energy: 0.112 local terms energy: -213.641481 where: bonds (distance) C4'-P energy: -45.044 bonds (distance) P-C4' energy: -52.499 flat angles C4'-P-C4' energy: -51.375 flat angles P-C4'-P energy: -22.389 tors. eta vs tors. theta energy: -42.334 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: 327 Temperature: 1.250000 Total energy: -525.955785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.955785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.955785 (E_RNA) where: Base-Base interactions energy: -321.859 where: short stacking energy: -166.507 Base-Backbone interact. energy: -0.489 local terms energy: -203.607343 where: bonds (distance) C4'-P energy: -46.434 bonds (distance) P-C4' energy: -41.304 flat angles C4'-P-C4' energy: -50.381 flat angles P-C4'-P energy: -18.908 tors. eta vs tors. theta energy: -46.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -246.647046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.647046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.647046 (E_RNA) where: Base-Base interactions energy: -96.613 where: short stacking energy: -75.375 Base-Backbone interact. energy: 0.207 local terms energy: -150.240923 where: bonds (distance) C4'-P energy: -41.192 bonds (distance) P-C4' energy: -41.789 flat angles C4'-P-C4' energy: -40.227 flat angles P-C4'-P energy: -24.866 tors. eta vs tors. theta energy: -2.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -232.239111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.239111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.239111 (E_RNA) where: Base-Base interactions energy: -86.361 where: short stacking energy: -73.827 Base-Backbone interact. energy: -2.525 local terms energy: -143.353779 where: bonds (distance) C4'-P energy: -34.921 bonds (distance) P-C4' energy: -42.657 flat angles C4'-P-C4' energy: -40.157 flat angles P-C4'-P energy: -26.077 tors. eta vs tors. theta energy: 0.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -912.404734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.404734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.404734 (E_RNA) where: Base-Base interactions energy: -625.533 where: short stacking energy: -262.970 Base-Backbone interact. energy: -1.033 local terms energy: -285.838255 where: bonds (distance) C4'-P energy: -54.477 bonds (distance) P-C4' energy: -53.897 flat angles C4'-P-C4' energy: -61.273 flat angles P-C4'-P energy: -36.945 tors. eta vs tors. theta energy: -79.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -857.283425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.283425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.283425 (E_RNA) where: Base-Base interactions energy: -573.908 where: short stacking energy: -263.623 Base-Backbone interact. energy: 0.462 local terms energy: -283.836601 where: bonds (distance) C4'-P energy: -54.691 bonds (distance) P-C4' energy: -54.378 flat angles C4'-P-C4' energy: -63.253 flat angles P-C4'-P energy: -29.229 tors. eta vs tors. theta energy: -82.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -808.322092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.322092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.322092 (E_RNA) where: Base-Base interactions energy: -545.480 where: short stacking energy: -236.347 Base-Backbone interact. energy: -0.450 local terms energy: -262.391649 where: bonds (distance) C4'-P energy: -51.919 bonds (distance) P-C4' energy: -49.210 flat angles C4'-P-C4' energy: -55.976 flat angles P-C4'-P energy: -29.906 tors. eta vs tors. theta energy: -75.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -780.885956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.885956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.885956 (E_RNA) where: Base-Base interactions energy: -527.402 where: short stacking energy: -227.873 Base-Backbone interact. energy: -0.465 local terms energy: -253.019186 where: bonds (distance) C4'-P energy: -39.536 bonds (distance) P-C4' energy: -52.580 flat angles C4'-P-C4' energy: -56.047 flat angles P-C4'-P energy: -38.621 tors. eta vs tors. theta energy: -66.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -685.671274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.671274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.671274 (E_RNA) where: Base-Base interactions energy: -457.473 where: short stacking energy: -225.804 Base-Backbone interact. energy: -1.298 local terms energy: -226.899497 where: bonds (distance) C4'-P energy: -46.391 bonds (distance) P-C4' energy: -42.364 flat angles C4'-P-C4' energy: -39.532 flat angles P-C4'-P energy: -40.453 tors. eta vs tors. theta energy: -58.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -630.183504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.183504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.183504 (E_RNA) where: Base-Base interactions energy: -424.623 where: short stacking energy: -179.577 Base-Backbone interact. energy: -1.033 local terms energy: -204.528016 where: bonds (distance) C4'-P energy: -35.407 bonds (distance) P-C4' energy: -52.529 flat angles C4'-P-C4' energy: -43.547 flat angles P-C4'-P energy: -33.179 tors. eta vs tors. theta energy: -39.866 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: 7 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -581.962216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.962216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.962216 (E_RNA) where: Base-Base interactions energy: -365.744 where: short stacking energy: -164.925 Base-Backbone interact. energy: -0.891 local terms energy: -215.326848 where: bonds (distance) C4'-P energy: -45.220 bonds (distance) P-C4' energy: -48.156 flat angles C4'-P-C4' energy: -50.906 flat angles P-C4'-P energy: -36.635 tors. eta vs tors. theta energy: -34.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -513.967803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.967803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.967803 (E_RNA) where: Base-Base interactions energy: -317.231 where: short stacking energy: -169.229 Base-Backbone interact. energy: 1.036 local terms energy: -197.772333 where: bonds (distance) C4'-P energy: -34.839 bonds (distance) P-C4' energy: -40.140 flat angles C4'-P-C4' energy: -44.590 flat angles P-C4'-P energy: -33.656 tors. eta vs tors. theta energy: -44.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -317.366020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.366020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.366020 (E_RNA) where: Base-Base interactions energy: -155.973 where: short stacking energy: -83.131 Base-Backbone interact. energy: -0.371 local terms energy: -161.021641 where: bonds (distance) C4'-P energy: -40.241 bonds (distance) P-C4' energy: -51.518 flat angles C4'-P-C4' energy: -42.105 flat angles P-C4'-P energy: -29.615 tors. eta vs tors. theta energy: 2.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -234.556006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.556006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.556006 (E_RNA) where: Base-Base interactions energy: -96.339 where: short stacking energy: -63.940 Base-Backbone interact. energy: -0.186 local terms energy: -138.031239 where: bonds (distance) C4'-P energy: -52.929 bonds (distance) P-C4' energy: -46.926 flat angles C4'-P-C4' energy: -31.961 flat angles P-C4'-P energy: -18.913 tors. eta vs tors. theta energy: 12.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -909.290204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.290204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.290204 (E_RNA) where: Base-Base interactions energy: -625.771 where: short stacking energy: -258.856 Base-Backbone interact. energy: -0.617 local terms energy: -282.902452 where: bonds (distance) C4'-P energy: -52.407 bonds (distance) P-C4' energy: -55.944 flat angles C4'-P-C4' energy: -61.624 flat angles P-C4'-P energy: -41.087 tors. eta vs tors. theta energy: -71.840 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: 8 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -853.328939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.328939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.328939 (E_RNA) where: Base-Base interactions energy: -565.842 where: short stacking energy: -267.591 Base-Backbone interact. energy: -1.419 local terms energy: -286.068045 where: bonds (distance) C4'-P energy: -46.711 bonds (distance) P-C4' energy: -56.920 flat angles C4'-P-C4' energy: -60.154 flat angles P-C4'-P energy: -42.351 tors. eta vs tors. theta energy: -79.931 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: 9 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -818.341586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.341586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.341586 (E_RNA) where: Base-Base interactions energy: -564.704 where: short stacking energy: -253.924 Base-Backbone interact. energy: 1.723 local terms energy: -255.360855 where: bonds (distance) C4'-P energy: -47.859 bonds (distance) P-C4' energy: -49.020 flat angles C4'-P-C4' energy: -45.623 flat angles P-C4'-P energy: -38.683 tors. eta vs tors. theta energy: -74.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -798.955555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.955555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.955555 (E_RNA) where: Base-Base interactions energy: -536.892 where: short stacking energy: -247.168 Base-Backbone interact. energy: -1.220 local terms energy: -260.843294 where: bonds (distance) C4'-P energy: -49.675 bonds (distance) P-C4' energy: -49.506 flat angles C4'-P-C4' energy: -57.654 flat angles P-C4'-P energy: -34.209 tors. eta vs tors. theta energy: -69.799 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: 329 Temperature: 1.100000 Total energy: -698.610936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.610936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.610936 (E_RNA) where: Base-Base interactions energy: -462.357 where: short stacking energy: -218.189 Base-Backbone interact. energy: 1.940 local terms energy: -238.193981 where: bonds (distance) C4'-P energy: -52.957 bonds (distance) P-C4' energy: -46.094 flat angles C4'-P-C4' energy: -49.874 flat angles P-C4'-P energy: -30.133 tors. eta vs tors. theta energy: -59.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -607.593586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.593586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.593586 (E_RNA) where: Base-Base interactions energy: -399.354 where: short stacking energy: -165.519 Base-Backbone interact. energy: -1.040 local terms energy: -207.198977 where: bonds (distance) C4'-P energy: -49.858 bonds (distance) P-C4' energy: -46.542 flat angles C4'-P-C4' energy: -44.445 flat angles P-C4'-P energy: -31.953 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: 7, replica: 10 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -640.449663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.449663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.449663 (E_RNA) where: Base-Base interactions energy: -417.571 where: short stacking energy: -179.387 Base-Backbone interact. energy: -2.856 local terms energy: -220.022011 where: bonds (distance) C4'-P energy: -52.564 bonds (distance) P-C4' energy: -44.629 flat angles C4'-P-C4' energy: -52.449 flat angles P-C4'-P energy: -18.213 tors. eta vs tors. theta energy: -52.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -485.606343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.606343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.606343 (E_RNA) where: Base-Base interactions energy: -297.216 where: short stacking energy: -134.202 Base-Backbone interact. energy: 0.728 local terms energy: -189.118317 where: bonds (distance) C4'-P energy: -42.225 bonds (distance) P-C4' energy: -42.738 flat angles C4'-P-C4' energy: -37.278 flat angles P-C4'-P energy: -34.333 tors. eta vs tors. theta energy: -32.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -308.957381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.957381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.957381 (E_RNA) where: Base-Base interactions energy: -138.765 where: short stacking energy: -92.796 Base-Backbone interact. energy: -0.376 local terms energy: -169.816464 where: bonds (distance) C4'-P energy: -44.624 bonds (distance) P-C4' energy: -42.308 flat angles C4'-P-C4' energy: -37.358 flat angles P-C4'-P energy: -29.112 tors. eta vs tors. theta energy: -16.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -235.041065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.041065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.041065 (E_RNA) where: Base-Base interactions energy: -96.436 where: short stacking energy: -85.593 Base-Backbone interact. energy: 2.468 local terms energy: -141.073762 where: bonds (distance) C4'-P energy: -37.973 bonds (distance) P-C4' energy: -41.254 flat angles C4'-P-C4' energy: -47.515 flat angles P-C4'-P energy: -10.610 tors. eta vs tors. theta energy: -3.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -905.718303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.718303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.718303 (E_RNA) where: Base-Base interactions energy: -622.318 where: short stacking energy: -268.193 Base-Backbone interact. energy: -0.889 local terms energy: -282.511473 where: bonds (distance) C4'-P energy: -52.541 bonds (distance) P-C4' energy: -57.183 flat angles C4'-P-C4' energy: -60.989 flat angles P-C4'-P energy: -39.623 tors. eta vs tors. theta energy: -72.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -860.385566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.385566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.385566 (E_RNA) where: Base-Base interactions energy: -595.631 where: short stacking energy: -266.367 Base-Backbone interact. energy: -1.340 local terms energy: -263.414361 where: bonds (distance) C4'-P energy: -51.140 bonds (distance) P-C4' energy: -37.105 flat angles C4'-P-C4' energy: -56.783 flat angles P-C4'-P energy: -36.919 tors. eta vs tors. theta energy: -81.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -819.587923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.587923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.587923 (E_RNA) where: Base-Base interactions energy: -553.358 where: short stacking energy: -250.633 Base-Backbone interact. energy: 3.316 local terms energy: -269.545199 where: bonds (distance) C4'-P energy: -47.750 bonds (distance) P-C4' energy: -51.315 flat angles C4'-P-C4' energy: -55.918 flat angles P-C4'-P energy: -41.519 tors. eta vs tors. theta energy: -73.043 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: 330 Temperature: 1.050000 Total energy: -770.137793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.137793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.137793 (E_RNA) where: Base-Base interactions energy: -503.712 where: short stacking energy: -231.989 Base-Backbone interact. energy: -1.260 local terms energy: -265.165017 where: bonds (distance) C4'-P energy: -32.738 bonds (distance) P-C4' energy: -54.590 flat angles C4'-P-C4' energy: -57.479 flat angles P-C4'-P energy: -46.026 tors. eta vs tors. theta energy: -74.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -724.356798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.356798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.356798 (E_RNA) where: Base-Base interactions energy: -480.328 where: short stacking energy: -218.804 Base-Backbone interact. energy: -1.127 local terms energy: -242.902257 where: bonds (distance) C4'-P energy: -40.933 bonds (distance) P-C4' energy: -43.067 flat angles C4'-P-C4' energy: -57.212 flat angles P-C4'-P energy: -40.962 tors. eta vs tors. theta energy: -60.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -591.459096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.459096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.459096 (E_RNA) where: Base-Base interactions energy: -385.611 where: short stacking energy: -173.408 Base-Backbone interact. energy: 2.234 local terms energy: -208.081464 where: bonds (distance) C4'-P energy: -41.683 bonds (distance) P-C4' energy: -44.690 flat angles C4'-P-C4' energy: -42.705 flat angles P-C4'-P energy: -39.283 tors. eta vs tors. theta energy: -39.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -591.753933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.753933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.753933 (E_RNA) where: Base-Base interactions energy: -397.352 where: short stacking energy: -150.660 Base-Backbone interact. energy: -1.457 local terms energy: -192.944283 where: bonds (distance) C4'-P energy: -40.684 bonds (distance) P-C4' energy: -44.753 flat angles C4'-P-C4' energy: -44.927 flat angles P-C4'-P energy: -37.647 tors. eta vs tors. theta energy: -24.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -471.401552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.401552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.401552 (E_RNA) where: Base-Base interactions energy: -274.169 where: short stacking energy: -123.099 Base-Backbone interact. energy: -1.281 local terms energy: -195.951873 where: bonds (distance) C4'-P energy: -45.287 bonds (distance) P-C4' energy: -49.965 flat angles C4'-P-C4' energy: -46.418 flat angles P-C4'-P energy: -26.824 tors. eta vs tors. theta energy: -27.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -315.275540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.275540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.275540 (E_RNA) where: Base-Base interactions energy: -178.091 where: short stacking energy: -90.038 Base-Backbone interact. energy: -0.818 local terms energy: -136.367383 where: bonds (distance) C4'-P energy: -39.677 bonds (distance) P-C4' energy: -36.575 flat angles C4'-P-C4' energy: -37.879 flat angles P-C4'-P energy: -21.347 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: 10, replica: 4 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -243.579640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.579640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.579640 (E_RNA) where: Base-Base interactions energy: -101.658 where: short stacking energy: -59.890 Base-Backbone interact. energy: 1.811 local terms energy: -143.732943 where: bonds (distance) C4'-P energy: -37.693 bonds (distance) P-C4' energy: -51.682 flat angles C4'-P-C4' energy: -35.970 flat angles P-C4'-P energy: -22.718 tors. eta vs tors. theta energy: 4.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -910.173560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.173560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.173560 (E_RNA) where: Base-Base interactions energy: -633.338 where: short stacking energy: -263.341 Base-Backbone interact. energy: -0.756 local terms energy: -276.079636 where: bonds (distance) C4'-P energy: -51.481 bonds (distance) P-C4' energy: -49.448 flat angles C4'-P-C4' energy: -57.431 flat angles P-C4'-P energy: -38.631 tors. eta vs tors. theta energy: -79.088 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: 8 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -861.926321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.926321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.926321 (E_RNA) where: Base-Base interactions energy: -582.974 where: short stacking energy: -266.735 Base-Backbone interact. energy: -1.306 local terms energy: -277.645834 where: bonds (distance) C4'-P energy: -54.446 bonds (distance) P-C4' energy: -51.205 flat angles C4'-P-C4' energy: -57.656 flat angles P-C4'-P energy: -37.292 tors. eta vs tors. theta energy: -77.047 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: 9 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -825.971800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.971800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.971800 (E_RNA) where: Base-Base interactions energy: -562.155 where: short stacking energy: -247.522 Base-Backbone interact. energy: -0.831 local terms energy: -262.985463 where: bonds (distance) C4'-P energy: -48.331 bonds (distance) P-C4' energy: -55.404 flat angles C4'-P-C4' energy: -54.443 flat angles P-C4'-P energy: -29.651 tors. eta vs tors. theta energy: -75.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -756.837532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.837532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.837532 (E_RNA) where: Base-Base interactions energy: -500.443 where: short stacking energy: -240.539 Base-Backbone interact. energy: -0.317 local terms energy: -256.076952 where: bonds (distance) C4'-P energy: -54.796 bonds (distance) P-C4' energy: -41.840 flat angles C4'-P-C4' energy: -52.451 flat angles P-C4'-P energy: -35.537 tors. eta vs tors. theta energy: -71.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -763.029685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.029685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.029685 (E_RNA) where: Base-Base interactions energy: -506.953 where: short stacking energy: -251.355 Base-Backbone interact. energy: -2.319 local terms energy: -253.758361 where: bonds (distance) C4'-P energy: -49.512 bonds (distance) P-C4' energy: -39.950 flat angles C4'-P-C4' energy: -55.564 flat angles P-C4'-P energy: -38.694 tors. eta vs tors. theta energy: -70.039 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: 10 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -624.850519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.850519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.850519 (E_RNA) where: Base-Base interactions energy: -414.210 where: short stacking energy: -183.238 Base-Backbone interact. energy: -0.892 local terms energy: -209.748679 where: bonds (distance) C4'-P energy: -43.121 bonds (distance) P-C4' energy: -44.142 flat angles C4'-P-C4' energy: -50.007 flat angles P-C4'-P energy: -28.159 tors. eta vs tors. theta energy: -44.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -554.678563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.678563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.678563 (E_RNA) where: Base-Base interactions energy: -358.757 where: short stacking energy: -153.512 Base-Backbone interact. energy: -0.252 local terms energy: -195.669579 where: bonds (distance) C4'-P energy: -43.821 bonds (distance) P-C4' energy: -49.966 flat angles C4'-P-C4' energy: -39.509 flat angles P-C4'-P energy: -33.546 tors. eta vs tors. theta energy: -28.827 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: 1 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -467.816236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.816236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.816236 (E_RNA) where: Base-Base interactions energy: -262.616 where: short stacking energy: -135.243 Base-Backbone interact. energy: -0.606 local terms energy: -204.593851 where: bonds (distance) C4'-P energy: -51.130 bonds (distance) P-C4' energy: -50.015 flat angles C4'-P-C4' energy: -41.004 flat angles P-C4'-P energy: -38.034 tors. eta vs tors. theta energy: -24.411 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: 2 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -375.785437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.785437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.785437 (E_RNA) where: Base-Base interactions energy: -209.557 where: short stacking energy: -103.311 Base-Backbone interact. energy: -0.457 local terms energy: -165.770742 where: bonds (distance) C4'-P energy: -46.527 bonds (distance) P-C4' energy: -34.549 flat angles C4'-P-C4' energy: -42.273 flat angles P-C4'-P energy: -24.581 tors. eta vs tors. theta energy: -17.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -293.057061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.057061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.057061 (E_RNA) where: Base-Base interactions energy: -132.754 where: short stacking energy: -88.951 Base-Backbone interact. energy: -0.976 local terms energy: -159.326724 where: bonds (distance) C4'-P energy: -50.281 bonds (distance) P-C4' energy: -42.918 flat angles C4'-P-C4' energy: -30.174 flat angles P-C4'-P energy: -19.300 tors. eta vs tors. theta energy: -16.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -914.568491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.568491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.568491 (E_RNA) where: Base-Base interactions energy: -635.876 where: short stacking energy: -268.058 Base-Backbone interact. energy: -2.634 local terms energy: -276.057941 where: bonds (distance) C4'-P energy: -46.177 bonds (distance) P-C4' energy: -49.632 flat angles C4'-P-C4' energy: -61.577 flat angles P-C4'-P energy: -42.287 tors. eta vs tors. theta energy: -76.385 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: 8 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -854.232064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.232064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.232064 (E_RNA) where: Base-Base interactions energy: -581.553 where: short stacking energy: -251.989 Base-Backbone interact. energy: -0.007 local terms energy: -272.671342 where: bonds (distance) C4'-P energy: -58.974 bonds (distance) P-C4' energy: -46.207 flat angles C4'-P-C4' energy: -52.921 flat angles P-C4'-P energy: -40.102 tors. eta vs tors. theta energy: -74.467 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: 6 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -773.146413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.146413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.146413 (E_RNA) where: Base-Base interactions energy: -512.449 where: short stacking energy: -248.037 Base-Backbone interact. energy: -0.654 local terms energy: -260.043434 where: bonds (distance) C4'-P energy: -52.298 bonds (distance) P-C4' energy: -38.161 flat angles C4'-P-C4' energy: -59.214 flat angles P-C4'-P energy: -32.791 tors. eta vs tors. theta energy: -77.579 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: 9 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -804.625929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.625929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.625929 (E_RNA) where: Base-Base interactions energy: -543.781 where: short stacking energy: -245.797 Base-Backbone interact. energy: -0.368 local terms energy: -260.476728 where: bonds (distance) C4'-P energy: -43.812 bonds (distance) P-C4' energy: -50.784 flat angles C4'-P-C4' energy: -55.726 flat angles P-C4'-P energy: -36.490 tors. eta vs tors. theta energy: -73.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -774.338426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.338426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.338426 (E_RNA) where: Base-Base interactions energy: -531.377 where: short stacking energy: -237.922 Base-Backbone interact. energy: 0.547 local terms energy: -243.508723 where: bonds (distance) C4'-P energy: -44.735 bonds (distance) P-C4' energy: -36.691 flat angles C4'-P-C4' energy: -52.944 flat angles P-C4'-P energy: -42.163 tors. eta vs tors. theta energy: -66.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -648.519237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.519237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.519237 (E_RNA) where: Base-Base interactions energy: -428.640 where: short stacking energy: -171.095 Base-Backbone interact. energy: -3.173 local terms energy: -216.706063 where: bonds (distance) C4'-P energy: -39.020 bonds (distance) P-C4' energy: -53.108 flat angles C4'-P-C4' energy: -46.014 flat angles P-C4'-P energy: -33.939 tors. eta vs tors. theta energy: -44.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -527.280811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.280811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.280811 (E_RNA) where: Base-Base interactions energy: -331.965 where: short stacking energy: -153.016 Base-Backbone interact. energy: -0.269 local terms energy: -195.046872 where: bonds (distance) C4'-P energy: -46.812 bonds (distance) P-C4' energy: -36.705 flat angles C4'-P-C4' energy: -49.150 flat angles P-C4'-P energy: -26.182 tors. eta vs tors. theta energy: -36.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -481.328018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.328018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.328018 (E_RNA) where: Base-Base interactions energy: -294.797 where: short stacking energy: -145.552 Base-Backbone interact. energy: 0.389 local terms energy: -186.920467 where: bonds (distance) C4'-P energy: -47.085 bonds (distance) P-C4' energy: -48.325 flat angles C4'-P-C4' energy: -41.059 flat angles P-C4'-P energy: -20.335 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: 9, replica: 2 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -426.269770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.269770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.269770 (E_RNA) where: Base-Base interactions energy: -236.124 where: short stacking energy: -109.918 Base-Backbone interact. energy: -2.220 local terms energy: -187.925538 where: bonds (distance) C4'-P energy: -45.967 bonds (distance) P-C4' energy: -39.072 flat angles C4'-P-C4' energy: -43.306 flat angles P-C4'-P energy: -38.839 tors. eta vs tors. theta energy: -20.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -274.365890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.365890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.365890 (E_RNA) where: Base-Base interactions energy: -131.364 where: short stacking energy: -82.808 Base-Backbone interact. energy: -0.847 local terms energy: -142.155158 where: bonds (distance) C4'-P energy: -36.925 bonds (distance) P-C4' energy: -44.139 flat angles C4'-P-C4' energy: -32.640 flat angles P-C4'-P energy: -28.666 tors. eta vs tors. theta energy: 0.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -904.092538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.092538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.092538 (E_RNA) where: Base-Base interactions energy: -634.644 where: short stacking energy: -267.675 Base-Backbone interact. energy: -1.672 local terms energy: -267.776371 where: bonds (distance) C4'-P energy: -45.398 bonds (distance) P-C4' energy: -50.905 flat angles C4'-P-C4' energy: -59.296 flat angles P-C4'-P energy: -41.948 tors. eta vs tors. theta energy: -70.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -856.982205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.982205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.982205 (E_RNA) where: Base-Base interactions energy: -589.567 where: short stacking energy: -260.069 Base-Backbone interact. energy: -1.600 local terms energy: -265.815380 where: bonds (distance) C4'-P energy: -51.692 bonds (distance) P-C4' energy: -49.646 flat angles C4'-P-C4' energy: -53.756 flat angles P-C4'-P energy: -40.675 tors. eta vs tors. theta energy: -70.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -756.540510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.540510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.540510 (E_RNA) where: Base-Base interactions energy: -494.307 where: short stacking energy: -222.092 Base-Backbone interact. energy: 0.338 local terms energy: -262.571985 where: bonds (distance) C4'-P energy: -44.158 bonds (distance) P-C4' energy: -55.647 flat angles C4'-P-C4' energy: -49.910 flat angles P-C4'-P energy: -41.896 tors. eta vs tors. theta energy: -70.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -801.908049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.908049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.908049 (E_RNA) where: Base-Base interactions energy: -545.159 where: short stacking energy: -216.274 Base-Backbone interact. energy: -2.048 local terms energy: -254.700524 where: bonds (distance) C4'-P energy: -45.860 bonds (distance) P-C4' energy: -50.412 flat angles C4'-P-C4' energy: -51.895 flat angles P-C4'-P energy: -39.624 tors. eta vs tors. theta energy: -66.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -766.818345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.818345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.818345 (E_RNA) where: Base-Base interactions energy: -502.265 where: short stacking energy: -224.805 Base-Backbone interact. energy: -2.712 local terms energy: -261.841291 where: bonds (distance) C4'-P energy: -48.543 bonds (distance) P-C4' energy: -55.991 flat angles C4'-P-C4' energy: -50.578 flat angles P-C4'-P energy: -33.783 tors. eta vs tors. theta energy: -72.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -645.337939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.337939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.337939 (E_RNA) where: Base-Base interactions energy: -446.522 where: short stacking energy: -182.740 Base-Backbone interact. energy: -1.668 local terms energy: -197.147385 where: bonds (distance) C4'-P energy: -20.419 bonds (distance) P-C4' energy: -52.297 flat angles C4'-P-C4' energy: -46.093 flat angles P-C4'-P energy: -25.390 tors. eta vs tors. theta energy: -52.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -579.878191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.878191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.878191 (E_RNA) where: Base-Base interactions energy: -369.298 where: short stacking energy: -154.578 Base-Backbone interact. energy: 1.319 local terms energy: -211.899761 where: bonds (distance) C4'-P energy: -45.846 bonds (distance) P-C4' energy: -49.926 flat angles C4'-P-C4' energy: -39.711 flat angles P-C4'-P energy: -39.422 tors. eta vs tors. theta energy: -36.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -490.747521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.747521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.747521 (E_RNA) where: Base-Base interactions energy: -301.525 where: short stacking energy: -154.191 Base-Backbone interact. energy: -0.894 local terms energy: -188.328280 where: bonds (distance) C4'-P energy: -34.719 bonds (distance) P-C4' energy: -53.214 flat angles C4'-P-C4' energy: -40.331 flat angles P-C4'-P energy: -25.979 tors. eta vs tors. theta energy: -34.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -402.852529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.852529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.852529 (E_RNA) where: Base-Base interactions energy: -223.501 where: short stacking energy: -117.158 Base-Backbone interact. energy: -1.099 local terms energy: -178.252794 where: bonds (distance) C4'-P energy: -41.478 bonds (distance) P-C4' energy: -44.624 flat angles C4'-P-C4' energy: -44.927 flat angles P-C4'-P energy: -21.911 tors. eta vs tors. theta energy: -25.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -268.554455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.554455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.554455 (E_RNA) where: Base-Base interactions energy: -113.442 where: short stacking energy: -78.729 Base-Backbone interact. energy: 2.044 local terms energy: -157.156593 where: bonds (distance) C4'-P energy: -38.061 bonds (distance) P-C4' energy: -54.119 flat angles C4'-P-C4' energy: -38.221 flat angles P-C4'-P energy: -29.448 tors. eta vs tors. theta energy: 2.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -912.549347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.549347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.549347 (E_RNA) where: Base-Base interactions energy: -626.010 where: short stacking energy: -256.354 Base-Backbone interact. energy: -2.057 local terms energy: -284.481681 where: bonds (distance) C4'-P energy: -56.775 bonds (distance) P-C4' energy: -60.085 flat angles C4'-P-C4' energy: -53.937 flat angles P-C4'-P energy: -43.941 tors. eta vs tors. theta energy: -69.743 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: 8 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -857.967463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.967463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.967463 (E_RNA) where: Base-Base interactions energy: -574.494 where: short stacking energy: -255.527 Base-Backbone interact. energy: -0.717 local terms energy: -282.756330 where: bonds (distance) C4'-P energy: -53.028 bonds (distance) P-C4' energy: -56.586 flat angles C4'-P-C4' energy: -55.449 flat angles P-C4'-P energy: -45.666 tors. eta vs tors. theta energy: -72.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -847.185017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.185017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.185017 (E_RNA) where: Base-Base interactions energy: -575.545 where: short stacking energy: -271.746 Base-Backbone interact. energy: -1.342 local terms energy: -270.298668 where: bonds (distance) C4'-P energy: -49.618 bonds (distance) P-C4' energy: -45.416 flat angles C4'-P-C4' energy: -52.970 flat angles P-C4'-P energy: -41.553 tors. eta vs tors. theta energy: -80.741 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: 6 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -729.741002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.741002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.741002 (E_RNA) where: Base-Base interactions energy: -468.142 where: short stacking energy: -208.065 Base-Backbone interact. energy: -0.168 local terms energy: -261.431528 where: bonds (distance) C4'-P energy: -47.134 bonds (distance) P-C4' energy: -54.514 flat angles C4'-P-C4' energy: -56.735 flat angles P-C4'-P energy: -43.040 tors. eta vs tors. theta energy: -60.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -748.207460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.207460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.207460 (E_RNA) where: Base-Base interactions energy: -502.490 where: short stacking energy: -221.870 Base-Backbone interact. energy: -2.057 local terms energy: -243.660261 where: bonds (distance) C4'-P energy: -38.631 bonds (distance) P-C4' energy: -49.075 flat angles C4'-P-C4' energy: -56.825 flat angles P-C4'-P energy: -39.367 tors. eta vs tors. theta energy: -59.763 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: 6, replica: 10 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -614.591318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.591318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.591318 (E_RNA) where: Base-Base interactions energy: -385.474 where: short stacking energy: -174.327 Base-Backbone interact. energy: -0.459 local terms energy: -228.657799 where: bonds (distance) C4'-P energy: -47.298 bonds (distance) P-C4' energy: -51.389 flat angles C4'-P-C4' energy: -57.602 flat angles P-C4'-P energy: -31.143 tors. eta vs tors. theta energy: -41.227 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: 7 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -593.753455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.753455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.753455 (E_RNA) where: Base-Base interactions energy: -394.552 where: short stacking energy: -161.168 Base-Backbone interact. energy: -0.537 local terms energy: -198.664389 where: bonds (distance) C4'-P energy: -41.875 bonds (distance) P-C4' energy: -44.805 flat angles C4'-P-C4' energy: -43.418 flat angles P-C4'-P energy: -25.656 tors. eta vs tors. theta energy: -42.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -483.725543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.725543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.725543 (E_RNA) where: Base-Base interactions energy: -286.041 where: short stacking energy: -142.300 Base-Backbone interact. energy: -0.911 local terms energy: -196.773628 where: bonds (distance) C4'-P energy: -41.477 bonds (distance) P-C4' energy: -53.475 flat angles C4'-P-C4' energy: -45.930 flat angles P-C4'-P energy: -29.953 tors. eta vs tors. theta energy: -25.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -391.317887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.317887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.317887 (E_RNA) where: Base-Base interactions energy: -215.455 where: short stacking energy: -106.940 Base-Backbone interact. energy: 2.183 local terms energy: -178.045494 where: bonds (distance) C4'-P energy: -40.764 bonds (distance) P-C4' energy: -52.201 flat angles C4'-P-C4' energy: -30.146 flat angles P-C4'-P energy: -25.535 tors. eta vs tors. theta energy: -29.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -301.886118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.886118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.886118 (E_RNA) where: Base-Base interactions energy: -148.307 where: short stacking energy: -91.706 Base-Backbone interact. energy: 1.451 local terms energy: -155.029803 where: bonds (distance) C4'-P energy: -40.340 bonds (distance) P-C4' energy: -58.733 flat angles C4'-P-C4' energy: -27.937 flat angles P-C4'-P energy: -20.515 tors. eta vs tors. theta energy: -7.505 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: 3 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -912.872797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.872797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.872797 (E_RNA) where: Base-Base interactions energy: -632.183 where: short stacking energy: -270.298 Base-Backbone interact. energy: -1.235 local terms energy: -279.455203 where: bonds (distance) C4'-P energy: -49.259 bonds (distance) P-C4' energy: -56.828 flat angles C4'-P-C4' energy: -57.347 flat angles P-C4'-P energy: -43.585 tors. eta vs tors. theta energy: -72.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -867.551517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.551517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.551517 (E_RNA) where: Base-Base interactions energy: -589.244 where: short stacking energy: -261.344 Base-Backbone interact. energy: -0.730 local terms energy: -277.577976 where: bonds (distance) C4'-P energy: -44.694 bonds (distance) P-C4' energy: -49.328 flat angles C4'-P-C4' energy: -60.903 flat angles P-C4'-P energy: -44.596 tors. eta vs tors. theta energy: -78.057 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: 3, replica: 8 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -831.938677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.938677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.938677 (E_RNA) where: Base-Base interactions energy: -558.503 where: short stacking energy: -241.962 Base-Backbone interact. energy: -2.897 local terms energy: -270.538829 where: bonds (distance) C4'-P energy: -51.956 bonds (distance) P-C4' energy: -48.031 flat angles C4'-P-C4' energy: -60.740 flat angles P-C4'-P energy: -38.631 tors. eta vs tors. theta energy: -71.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -766.318498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.318498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.318498 (E_RNA) where: Base-Base interactions energy: -517.707 where: short stacking energy: -225.069 Base-Backbone interact. energy: -1.500 local terms energy: -247.111314 where: bonds (distance) C4'-P energy: -53.420 bonds (distance) P-C4' energy: -46.466 flat angles C4'-P-C4' energy: -45.812 flat angles P-C4'-P energy: -40.019 tors. eta vs tors. theta energy: -61.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -720.381938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.381938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.381938 (E_RNA) where: Base-Base interactions energy: -472.371 where: short stacking energy: -208.816 Base-Backbone interact. energy: 0.411 local terms energy: -248.422195 where: bonds (distance) C4'-P energy: -46.509 bonds (distance) P-C4' energy: -44.158 flat angles C4'-P-C4' energy: -57.124 flat angles P-C4'-P energy: -35.841 tors. eta vs tors. theta energy: -64.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -617.959477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.959477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.959477 (E_RNA) where: Base-Base interactions energy: -404.101 where: short stacking energy: -170.340 Base-Backbone interact. energy: -0.836 local terms energy: -213.021927 where: bonds (distance) C4'-P energy: -46.105 bonds (distance) P-C4' energy: -45.466 flat angles C4'-P-C4' energy: -56.364 flat angles P-C4'-P energy: -29.170 tors. eta vs tors. theta energy: -35.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -589.725365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.725365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.725365 (E_RNA) where: Base-Base interactions energy: -397.646 where: short stacking energy: -170.524 Base-Backbone interact. energy: 5.639 local terms energy: -197.717750 where: bonds (distance) C4'-P energy: -40.830 bonds (distance) P-C4' energy: -48.568 flat angles C4'-P-C4' energy: -43.305 flat angles P-C4'-P energy: -22.032 tors. eta vs tors. theta energy: -42.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -471.397758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.397758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.397758 (E_RNA) where: Base-Base interactions energy: -271.368 where: short stacking energy: -134.127 Base-Backbone interact. energy: -1.407 local terms energy: -198.622780 where: bonds (distance) C4'-P energy: -40.738 bonds (distance) P-C4' energy: -45.219 flat angles C4'-P-C4' energy: -38.872 flat angles P-C4'-P energy: -39.152 tors. eta vs tors. theta energy: -34.642 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: 2 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -399.260582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.260582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.260582 (E_RNA) where: Base-Base interactions energy: -223.878 where: short stacking energy: -102.498 Base-Backbone interact. energy: -0.095 local terms energy: -175.287766 where: bonds (distance) C4'-P energy: -39.275 bonds (distance) P-C4' energy: -49.101 flat angles C4'-P-C4' energy: -33.622 flat angles P-C4'-P energy: -31.042 tors. eta vs tors. theta energy: -22.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -284.726843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.726843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.726843 (E_RNA) where: Base-Base interactions energy: -139.757 where: short stacking energy: -79.622 Base-Backbone interact. energy: 2.315 local terms energy: -147.284731 where: bonds (distance) C4'-P energy: -51.048 bonds (distance) P-C4' energy: -29.147 flat angles C4'-P-C4' energy: -34.642 flat angles P-C4'-P energy: -33.506 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: 1, replica: 3 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -900.753235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.753235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.753235 (E_RNA) where: Base-Base interactions energy: -624.137 where: short stacking energy: -273.397 Base-Backbone interact. energy: -1.854 local terms energy: -274.762795 where: bonds (distance) C4'-P energy: -52.145 bonds (distance) P-C4' energy: -50.862 flat angles C4'-P-C4' energy: -53.094 flat angles P-C4'-P energy: -40.750 tors. eta vs tors. theta energy: -77.911 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: 9 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -831.276551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.276551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.276551 (E_RNA) where: Base-Base interactions energy: -572.260 where: short stacking energy: -257.738 Base-Backbone interact. energy: -1.755 local terms energy: -257.261231 where: bonds (distance) C4'-P energy: -41.773 bonds (distance) P-C4' energy: -43.232 flat angles C4'-P-C4' energy: -57.191 flat angles P-C4'-P energy: -41.487 tors. eta vs tors. theta energy: -73.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -829.189641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.189641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.189641 (E_RNA) where: Base-Base interactions energy: -561.077 where: short stacking energy: -237.963 Base-Backbone interact. energy: -0.411 local terms energy: -267.701515 where: bonds (distance) C4'-P energy: -48.285 bonds (distance) P-C4' energy: -52.970 flat angles C4'-P-C4' energy: -55.577 flat angles P-C4'-P energy: -39.366 tors. eta vs tors. theta energy: -71.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -799.401404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.401404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.401404 (E_RNA) where: Base-Base interactions energy: -542.291 where: short stacking energy: -248.061 Base-Backbone interact. energy: -0.171 local terms energy: -256.938748 where: bonds (distance) C4'-P energy: -50.324 bonds (distance) P-C4' energy: -39.629 flat angles C4'-P-C4' energy: -60.966 flat angles P-C4'-P energy: -35.415 tors. eta vs tors. theta energy: -70.605 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: 336 Temperature: 1.100000 Total energy: -699.182558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.182558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.182558 (E_RNA) where: Base-Base interactions energy: -453.400 where: short stacking energy: -180.057 Base-Backbone interact. energy: 0.397 local terms energy: -246.179792 where: bonds (distance) C4'-P energy: -50.994 bonds (distance) P-C4' energy: -44.314 flat angles C4'-P-C4' energy: -52.021 flat angles P-C4'-P energy: -39.896 tors. eta vs tors. theta energy: -58.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -603.259528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.259528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.259528 (E_RNA) where: Base-Base interactions energy: -403.950 where: short stacking energy: -179.271 Base-Backbone interact. energy: 0.520 local terms energy: -199.829796 where: bonds (distance) C4'-P energy: -46.926 bonds (distance) P-C4' energy: -33.596 flat angles C4'-P-C4' energy: -43.712 flat angles P-C4'-P energy: -32.621 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: 7, replica: 10 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -569.006098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.006098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.006098 (E_RNA) where: Base-Base interactions energy: -380.275 where: short stacking energy: -166.766 Base-Backbone interact. energy: 3.499 local terms energy: -192.230393 where: bonds (distance) C4'-P energy: -35.047 bonds (distance) P-C4' energy: -41.167 flat angles C4'-P-C4' energy: -47.222 flat angles P-C4'-P energy: -27.989 tors. eta vs tors. theta energy: -40.806 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: 1 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -444.086113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.086113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.086113 (E_RNA) where: Base-Base interactions energy: -262.817 where: short stacking energy: -136.509 Base-Backbone interact. energy: -1.413 local terms energy: -179.856447 where: bonds (distance) C4'-P energy: -49.601 bonds (distance) P-C4' energy: -36.110 flat angles C4'-P-C4' energy: -45.979 flat angles P-C4'-P energy: -20.753 tors. eta vs tors. theta energy: -27.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -308.877983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.877983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.877983 (E_RNA) where: Base-Base interactions energy: -170.861 where: short stacking energy: -101.722 Base-Backbone interact. energy: 1.204 local terms energy: -139.221754 where: bonds (distance) C4'-P energy: -37.626 bonds (distance) P-C4' energy: -55.176 flat angles C4'-P-C4' energy: -33.408 flat angles P-C4'-P energy: -12.110 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: 10, replica: 2 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -368.094904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.094904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.094904 (E_RNA) where: Base-Base interactions energy: -209.895 where: short stacking energy: -90.086 Base-Backbone interact. energy: 0.516 local terms energy: -158.716627 where: bonds (distance) C4'-P energy: -27.861 bonds (distance) P-C4' energy: -47.773 flat angles C4'-P-C4' energy: -31.409 flat angles P-C4'-P energy: -35.449 tors. eta vs tors. theta energy: -16.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -907.626476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.626476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.626476 (E_RNA) where: Base-Base interactions energy: -630.055 where: short stacking energy: -264.841 Base-Backbone interact. energy: 0.441 local terms energy: -278.012455 where: bonds (distance) C4'-P energy: -51.412 bonds (distance) P-C4' energy: -48.689 flat angles C4'-P-C4' energy: -57.793 flat angles P-C4'-P energy: -41.856 tors. eta vs tors. theta energy: -78.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -842.743946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.743946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.743946 (E_RNA) where: Base-Base interactions energy: -585.851 where: short stacking energy: -258.015 Base-Backbone interact. energy: -0.171 local terms energy: -256.721646 where: bonds (distance) C4'-P energy: -46.991 bonds (distance) P-C4' energy: -53.454 flat angles C4'-P-C4' energy: -51.831 flat angles P-C4'-P energy: -28.077 tors. eta vs tors. theta energy: -76.369 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: 3, replica: 8 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -859.387059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.387059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.387059 (E_RNA) where: Base-Base interactions energy: -582.671 where: short stacking energy: -259.736 Base-Backbone interact. energy: -0.877 local terms energy: -275.839255 where: bonds (distance) C4'-P energy: -44.134 bonds (distance) P-C4' energy: -47.398 flat angles C4'-P-C4' energy: -61.302 flat angles P-C4'-P energy: -46.126 tors. eta vs tors. theta energy: -76.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -775.504510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.504510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.504510 (E_RNA) where: Base-Base interactions energy: -525.551 where: short stacking energy: -233.367 Base-Backbone interact. energy: -1.918 local terms energy: -248.035595 where: bonds (distance) C4'-P energy: -48.749 bonds (distance) P-C4' energy: -44.226 flat angles C4'-P-C4' energy: -50.657 flat angles P-C4'-P energy: -33.976 tors. eta vs tors. theta energy: -70.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -686.305184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.305184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.305184 (E_RNA) where: Base-Base interactions energy: -462.796 where: short stacking energy: -217.027 Base-Backbone interact. energy: -0.807 local terms energy: -222.701965 where: bonds (distance) C4'-P energy: -33.134 bonds (distance) P-C4' energy: -42.204 flat angles C4'-P-C4' energy: -58.586 flat angles P-C4'-P energy: -36.319 tors. eta vs tors. theta energy: -52.459 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: 7 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -628.213815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.213815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.213815 (E_RNA) where: Base-Base interactions energy: -418.505 where: short stacking energy: -168.458 Base-Backbone interact. energy: -0.907 local terms energy: -208.801811 where: bonds (distance) C4'-P energy: -48.169 bonds (distance) P-C4' energy: -44.960 flat angles C4'-P-C4' energy: -52.063 flat angles P-C4'-P energy: -34.667 tors. eta vs tors. theta energy: -28.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -564.331122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.331122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.331122 (E_RNA) where: Base-Base interactions energy: -366.499 where: short stacking energy: -164.443 Base-Backbone interact. energy: -0.979 local terms energy: -196.852999 where: bonds (distance) C4'-P energy: -39.710 bonds (distance) P-C4' energy: -36.242 flat angles C4'-P-C4' energy: -47.042 flat angles P-C4'-P energy: -37.023 tors. eta vs tors. theta energy: -36.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -419.272082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.272082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.272082 (E_RNA) where: Base-Base interactions energy: -239.993 where: short stacking energy: -136.423 Base-Backbone interact. energy: -0.179 local terms energy: -179.100038 where: bonds (distance) C4'-P energy: -46.543 bonds (distance) P-C4' energy: -43.497 flat angles C4'-P-C4' energy: -32.676 flat angles P-C4'-P energy: -30.430 tors. eta vs tors. theta energy: -25.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -301.028900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.028900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.028900 (E_RNA) where: Base-Base interactions energy: -165.246 where: short stacking energy: -100.174 Base-Backbone interact. energy: -1.811 local terms energy: -133.971626 where: bonds (distance) C4'-P energy: -37.272 bonds (distance) P-C4' energy: -30.100 flat angles C4'-P-C4' energy: -36.654 flat angles P-C4'-P energy: -27.277 tors. eta vs tors. theta energy: -2.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -354.249244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.249244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.249244 (E_RNA) where: Base-Base interactions energy: -204.015 where: short stacking energy: -109.242 Base-Backbone interact. energy: -0.848 local terms energy: -149.385765 where: bonds (distance) C4'-P energy: -44.799 bonds (distance) P-C4' energy: -49.015 flat angles C4'-P-C4' energy: -35.572 flat angles P-C4'-P energy: -4.404 tors. eta vs tors. theta energy: -15.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -889.598343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.598343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.598343 (E_RNA) where: Base-Base interactions energy: -622.745 where: short stacking energy: -258.369 Base-Backbone interact. energy: -1.257 local terms energy: -265.595709 where: bonds (distance) C4'-P energy: -42.445 bonds (distance) P-C4' energy: -50.840 flat angles C4'-P-C4' energy: -56.951 flat angles P-C4'-P energy: -40.573 tors. eta vs tors. theta energy: -74.787 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: 9 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -848.529474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.529474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.529474 (E_RNA) where: Base-Base interactions energy: -581.455 where: short stacking energy: -247.437 Base-Backbone interact. energy: -0.154 local terms energy: -266.920312 where: bonds (distance) C4'-P energy: -44.637 bonds (distance) P-C4' energy: -45.498 flat angles C4'-P-C4' energy: -60.690 flat angles P-C4'-P energy: -42.879 tors. eta vs tors. theta energy: -73.216 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: 338 Temperature: 1.000000 Total energy: -850.733360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.733360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.733360 (E_RNA) where: Base-Base interactions energy: -582.664 where: short stacking energy: -243.146 Base-Backbone interact. energy: -2.053 local terms energy: -266.016592 where: bonds (distance) C4'-P energy: -56.068 bonds (distance) P-C4' energy: -53.498 flat angles C4'-P-C4' energy: -52.319 flat angles P-C4'-P energy: -34.849 tors. eta vs tors. theta energy: -69.282 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: 338 Temperature: 1.050000 Total energy: -780.453868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.453868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.453868 (E_RNA) where: Base-Base interactions energy: -516.413 where: short stacking energy: -229.927 Base-Backbone interact. energy: -1.019 local terms energy: -263.022504 where: bonds (distance) C4'-P energy: -51.792 bonds (distance) P-C4' energy: -47.105 flat angles C4'-P-C4' energy: -58.255 flat angles P-C4'-P energy: -37.920 tors. eta vs tors. theta energy: -67.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -684.303610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.303610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.303610 (E_RNA) where: Base-Base interactions energy: -454.461 where: short stacking energy: -192.862 Base-Backbone interact. energy: -0.134 local terms energy: -229.708981 where: bonds (distance) C4'-P energy: -46.074 bonds (distance) P-C4' energy: -53.508 flat angles C4'-P-C4' energy: -47.253 flat angles P-C4'-P energy: -35.012 tors. eta vs tors. theta energy: -47.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -619.868500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.868500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.868500 (E_RNA) where: Base-Base interactions energy: -401.140 where: short stacking energy: -176.101 Base-Backbone interact. energy: -2.372 local terms energy: -216.356127 where: bonds (distance) C4'-P energy: -49.407 bonds (distance) P-C4' energy: -53.163 flat angles C4'-P-C4' energy: -48.130 flat angles P-C4'-P energy: -24.602 tors. eta vs tors. theta energy: -41.054 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: 338 Temperature: 1.200000 Total energy: -548.489775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.489775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.489775 (E_RNA) where: Base-Base interactions energy: -345.035 where: short stacking energy: -159.787 Base-Backbone interact. energy: 1.771 local terms energy: -205.225491 where: bonds (distance) C4'-P energy: -39.140 bonds (distance) P-C4' energy: -44.548 flat angles C4'-P-C4' energy: -53.262 flat angles P-C4'-P energy: -32.734 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: 8, replica: 1 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -481.472258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.472258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.472258 (E_RNA) where: Base-Base interactions energy: -282.646 where: short stacking energy: -162.021 Base-Backbone interact. energy: 0.216 local terms energy: -199.041743 where: bonds (distance) C4'-P energy: -39.054 bonds (distance) P-C4' energy: -47.490 flat angles C4'-P-C4' energy: -47.193 flat angles P-C4'-P energy: -30.510 tors. eta vs tors. theta energy: -34.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -383.983111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.983111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.983111 (E_RNA) where: Base-Base interactions energy: -202.793 where: short stacking energy: -90.390 Base-Backbone interact. energy: -0.330 local terms energy: -180.860161 where: bonds (distance) C4'-P energy: -42.678 bonds (distance) P-C4' energy: -51.256 flat angles C4'-P-C4' energy: -53.070 flat angles P-C4'-P energy: -17.343 tors. eta vs tors. theta energy: -16.513 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: 4 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -295.996570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.996570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.996570 (E_RNA) where: Base-Base interactions energy: -144.628 where: short stacking energy: -95.774 Base-Backbone interact. energy: -0.657 local terms energy: -150.711425 where: bonds (distance) C4'-P energy: -47.903 bonds (distance) P-C4' energy: -41.611 flat angles C4'-P-C4' energy: -38.596 flat angles P-C4'-P energy: -24.891 tors. eta vs tors. theta energy: 2.291 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: 1, replica: 3 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -885.617170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.617170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.617170 (E_RNA) where: Base-Base interactions energy: -612.155 where: short stacking energy: -255.052 Base-Backbone interact. energy: -1.052 local terms energy: -272.409892 where: bonds (distance) C4'-P energy: -52.065 bonds (distance) P-C4' energy: -58.962 flat angles C4'-P-C4' energy: -56.380 flat angles P-C4'-P energy: -34.929 tors. eta vs tors. theta energy: -70.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -847.682692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.682692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.682692 (E_RNA) where: Base-Base interactions energy: -572.126 where: short stacking energy: -264.904 Base-Backbone interact. energy: -0.532 local terms energy: -275.024089 where: bonds (distance) C4'-P energy: -51.631 bonds (distance) P-C4' energy: -45.214 flat angles C4'-P-C4' energy: -55.668 flat angles P-C4'-P energy: -42.080 tors. eta vs tors. theta energy: -80.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -866.426807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.426807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.426807 (E_RNA) where: Base-Base interactions energy: -585.734 where: short stacking energy: -248.250 Base-Backbone interact. energy: -0.503 local terms energy: -280.189206 where: bonds (distance) C4'-P energy: -51.860 bonds (distance) P-C4' energy: -53.871 flat angles C4'-P-C4' energy: -57.248 flat angles P-C4'-P energy: -40.869 tors. eta vs tors. theta energy: -76.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -784.819597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.819597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.819597 (E_RNA) where: Base-Base interactions energy: -533.650 where: short stacking energy: -238.339 Base-Backbone interact. energy: -0.914 local terms energy: -250.255537 where: bonds (distance) C4'-P energy: -44.862 bonds (distance) P-C4' energy: -52.348 flat angles C4'-P-C4' energy: -58.065 flat angles P-C4'-P energy: -30.409 tors. eta vs tors. theta energy: -64.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -708.588318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.588318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.588318 (E_RNA) where: Base-Base interactions energy: -466.815 where: short stacking energy: -213.337 Base-Backbone interact. energy: -1.082 local terms energy: -240.690885 where: bonds (distance) C4'-P energy: -40.983 bonds (distance) P-C4' energy: -51.734 flat angles C4'-P-C4' energy: -45.543 flat angles P-C4'-P energy: -33.923 tors. eta vs tors. theta energy: -68.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -627.870740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.870740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.870740 (E_RNA) where: Base-Base interactions energy: -399.529 where: short stacking energy: -185.212 Base-Backbone interact. energy: 0.047 local terms energy: -228.388591 where: bonds (distance) C4'-P energy: -43.060 bonds (distance) P-C4' energy: -41.378 flat angles C4'-P-C4' energy: -54.894 flat angles P-C4'-P energy: -35.643 tors. eta vs tors. theta energy: -53.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -554.072173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.072173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.072173 (E_RNA) where: Base-Base interactions energy: -349.239 where: short stacking energy: -151.026 Base-Backbone interact. energy: 5.289 local terms energy: -210.122120 where: bonds (distance) C4'-P energy: -44.253 bonds (distance) P-C4' energy: -52.086 flat angles C4'-P-C4' energy: -48.141 flat angles P-C4'-P energy: -32.208 tors. eta vs tors. theta energy: -33.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -464.338107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.338107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.338107 (E_RNA) where: Base-Base interactions energy: -273.622 where: short stacking energy: -137.422 Base-Backbone interact. energy: -0.882 local terms energy: -189.833868 where: bonds (distance) C4'-P energy: -50.552 bonds (distance) P-C4' energy: -35.113 flat angles C4'-P-C4' energy: -50.240 flat angles P-C4'-P energy: -21.833 tors. eta vs tors. theta energy: -32.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -373.457292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.457292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.457292 (E_RNA) where: Base-Base interactions energy: -204.128 where: short stacking energy: -107.203 Base-Backbone interact. energy: -0.861 local terms energy: -168.468372 where: bonds (distance) C4'-P energy: -33.861 bonds (distance) P-C4' energy: -49.627 flat angles C4'-P-C4' energy: -44.119 flat angles P-C4'-P energy: -30.694 tors. eta vs tors. theta energy: -10.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -277.164809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.164809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.164809 (E_RNA) where: Base-Base interactions energy: -121.341 where: short stacking energy: -76.555 Base-Backbone interact. energy: -0.756 local terms energy: -155.067674 where: bonds (distance) C4'-P energy: -42.609 bonds (distance) P-C4' energy: -50.935 flat angles C4'-P-C4' energy: -42.762 flat angles P-C4'-P energy: -18.054 tors. eta vs tors. theta energy: -0.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -898.459053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.459053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.459053 (E_RNA) where: Base-Base interactions energy: -626.193 where: short stacking energy: -257.306 Base-Backbone interact. energy: -1.517 local terms energy: -270.748887 where: bonds (distance) C4'-P energy: -52.167 bonds (distance) P-C4' energy: -46.103 flat angles C4'-P-C4' energy: -55.473 flat angles P-C4'-P energy: -44.544 tors. eta vs tors. theta energy: -72.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -836.857807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.857807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.857807 (E_RNA) where: Base-Base interactions energy: -561.004 where: short stacking energy: -248.475 Base-Backbone interact. energy: -0.905 local terms energy: -274.948585 where: bonds (distance) C4'-P energy: -51.905 bonds (distance) P-C4' energy: -56.347 flat angles C4'-P-C4' energy: -55.349 flat angles P-C4'-P energy: -36.586 tors. eta vs tors. theta energy: -74.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -847.185706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.185706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.185706 (E_RNA) where: Base-Base interactions energy: -593.408 where: short stacking energy: -244.110 Base-Backbone interact. energy: -1.268 local terms energy: -252.509748 where: bonds (distance) C4'-P energy: -52.237 bonds (distance) P-C4' energy: -48.874 flat angles C4'-P-C4' energy: -43.941 flat angles P-C4'-P energy: -35.655 tors. eta vs tors. theta energy: -71.802 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: 5 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -772.139018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.139018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.139018 (E_RNA) where: Base-Base interactions energy: -521.101 where: short stacking energy: -245.314 Base-Backbone interact. energy: -2.784 local terms energy: -248.253841 where: bonds (distance) C4'-P energy: -45.462 bonds (distance) P-C4' energy: -43.282 flat angles C4'-P-C4' energy: -58.153 flat angles P-C4'-P energy: -30.631 tors. eta vs tors. theta energy: -70.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -698.390315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.390315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.390315 (E_RNA) where: Base-Base interactions energy: -447.905 where: short stacking energy: -210.680 Base-Backbone interact. energy: -0.667 local terms energy: -249.817972 where: bonds (distance) C4'-P energy: -47.108 bonds (distance) P-C4' energy: -48.632 flat angles C4'-P-C4' energy: -51.683 flat angles P-C4'-P energy: -32.356 tors. eta vs tors. theta energy: -70.038 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: 7 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -604.439621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.439621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.439621 (E_RNA) where: Base-Base interactions energy: -394.227 where: short stacking energy: -169.264 Base-Backbone interact. energy: -1.063 local terms energy: -209.150032 where: bonds (distance) C4'-P energy: -46.121 bonds (distance) P-C4' energy: -44.545 flat angles C4'-P-C4' energy: -43.775 flat angles P-C4'-P energy: -33.166 tors. eta vs tors. theta energy: -41.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -568.602562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.602562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.602562 (E_RNA) where: Base-Base interactions energy: -365.194 where: short stacking energy: -155.343 Base-Backbone interact. energy: -0.794 local terms energy: -202.614151 where: bonds (distance) C4'-P energy: -48.908 bonds (distance) P-C4' energy: -45.912 flat angles C4'-P-C4' energy: -53.817 flat angles P-C4'-P energy: -24.773 tors. eta vs tors. theta energy: -29.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -510.737877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.737877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.737877 (E_RNA) where: Base-Base interactions energy: -309.569 where: short stacking energy: -146.443 Base-Backbone interact. energy: 0.118 local terms energy: -201.287284 where: bonds (distance) C4'-P energy: -40.425 bonds (distance) P-C4' energy: -53.508 flat angles C4'-P-C4' energy: -45.605 flat angles P-C4'-P energy: -28.594 tors. eta vs tors. theta energy: -33.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -402.677593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.677593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.677593 (E_RNA) where: Base-Base interactions energy: -236.536 where: short stacking energy: -119.188 Base-Backbone interact. energy: -1.503 local terms energy: -164.638466 where: bonds (distance) C4'-P energy: -48.207 bonds (distance) P-C4' energy: -48.859 flat angles C4'-P-C4' energy: -28.198 flat angles P-C4'-P energy: -20.118 tors. eta vs tors. theta energy: -19.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -294.669683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.669683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.669683 (E_RNA) where: Base-Base interactions energy: -140.712 where: short stacking energy: -83.033 Base-Backbone interact. energy: 1.651 local terms energy: -155.609227 where: bonds (distance) C4'-P energy: -36.610 bonds (distance) P-C4' energy: -41.374 flat angles C4'-P-C4' energy: -42.228 flat angles P-C4'-P energy: -30.402 tors. eta vs tors. theta energy: -4.995 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: 1, replica: 3 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -910.163997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.163997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.163997 (E_RNA) where: Base-Base interactions energy: -654.986 where: short stacking energy: -262.205 Base-Backbone interact. energy: -1.401 local terms energy: -253.776364 where: bonds (distance) C4'-P energy: -37.139 bonds (distance) P-C4' energy: -47.118 flat angles C4'-P-C4' energy: -59.378 flat angles P-C4'-P energy: -42.174 tors. eta vs tors. theta energy: -67.966 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: 8 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -870.856739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.856739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.856739 (E_RNA) where: Base-Base interactions energy: -605.071 where: short stacking energy: -269.959 Base-Backbone interact. energy: -1.216 local terms energy: -264.569682 where: bonds (distance) C4'-P energy: -52.840 bonds (distance) P-C4' energy: -53.517 flat angles C4'-P-C4' energy: -51.953 flat angles P-C4'-P energy: -36.410 tors. eta vs tors. theta energy: -69.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -820.645498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.645498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.645498 (E_RNA) where: Base-Base interactions energy: -560.587 where: short stacking energy: -255.480 Base-Backbone interact. energy: 0.025 local terms energy: -260.084018 where: bonds (distance) C4'-P energy: -47.283 bonds (distance) P-C4' energy: -49.092 flat angles C4'-P-C4' energy: -50.677 flat angles P-C4'-P energy: -32.422 tors. eta vs tors. theta energy: -80.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -784.418860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.418860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.418860 (E_RNA) where: Base-Base interactions energy: -529.508 where: short stacking energy: -248.632 Base-Backbone interact. energy: -2.271 local terms energy: -252.639379 where: bonds (distance) C4'-P energy: -50.352 bonds (distance) P-C4' energy: -53.943 flat angles C4'-P-C4' energy: -42.732 flat angles P-C4'-P energy: -32.568 tors. eta vs tors. theta energy: -73.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -712.640110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.640110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.640110 (E_RNA) where: Base-Base interactions energy: -477.383 where: short stacking energy: -218.798 Base-Backbone interact. energy: -0.902 local terms energy: -234.355210 where: bonds (distance) C4'-P energy: -42.685 bonds (distance) P-C4' energy: -40.971 flat angles C4'-P-C4' energy: -45.042 flat angles P-C4'-P energy: -41.395 tors. eta vs tors. theta energy: -64.263 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: 341 Temperature: 1.150000 Total energy: -600.339580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.339580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.339580 (E_RNA) where: Base-Base interactions energy: -381.697 where: short stacking energy: -180.804 Base-Backbone interact. energy: 0.050 local terms energy: -218.692748 where: bonds (distance) C4'-P energy: -45.720 bonds (distance) P-C4' energy: -44.006 flat angles C4'-P-C4' energy: -56.669 flat angles P-C4'-P energy: -33.722 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: 7, replica: 10 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -566.969023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.969023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.969023 (E_RNA) where: Base-Base interactions energy: -364.623 where: short stacking energy: -149.968 Base-Backbone interact. energy: -2.685 local terms energy: -199.661345 where: bonds (distance) C4'-P energy: -42.470 bonds (distance) P-C4' energy: -48.030 flat angles C4'-P-C4' energy: -46.179 flat angles P-C4'-P energy: -26.351 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: 8, replica: 1 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -508.753437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.753437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.753437 (E_RNA) where: Base-Base interactions energy: -308.949 where: short stacking energy: -147.369 Base-Backbone interact. energy: -0.935 local terms energy: -198.869509 where: bonds (distance) C4'-P energy: -43.410 bonds (distance) P-C4' energy: -48.805 flat angles C4'-P-C4' energy: -45.049 flat angles P-C4'-P energy: -26.838 tors. eta vs tors. theta energy: -34.768 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: 2 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -398.112957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.112957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.112957 (E_RNA) where: Base-Base interactions energy: -238.998 where: short stacking energy: -128.296 Base-Backbone interact. energy: -0.738 local terms energy: -158.377330 where: bonds (distance) C4'-P energy: -41.238 bonds (distance) P-C4' energy: -39.915 flat angles C4'-P-C4' energy: -35.977 flat angles P-C4'-P energy: -19.730 tors. eta vs tors. theta energy: -21.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -281.401168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.401168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.401168 (E_RNA) where: Base-Base interactions energy: -120.793 where: short stacking energy: -70.664 Base-Backbone interact. energy: -0.989 local terms energy: -159.619150 where: bonds (distance) C4'-P energy: -40.455 bonds (distance) P-C4' energy: -49.389 flat angles C4'-P-C4' energy: -41.993 flat angles P-C4'-P energy: -22.466 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: 3 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -906.558812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.558812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.558812 (E_RNA) where: Base-Base interactions energy: -621.958 where: short stacking energy: -263.560 Base-Backbone interact. energy: -1.442 local terms energy: -283.158585 where: bonds (distance) C4'-P energy: -54.600 bonds (distance) P-C4' energy: -57.642 flat angles C4'-P-C4' energy: -58.593 flat angles P-C4'-P energy: -41.877 tors. eta vs tors. theta energy: -70.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -880.205119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.205119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.205119 (E_RNA) where: Base-Base interactions energy: -607.916 where: short stacking energy: -269.545 Base-Backbone interact. energy: -0.882 local terms energy: -271.406985 where: bonds (distance) C4'-P energy: -44.289 bonds (distance) P-C4' energy: -57.447 flat angles C4'-P-C4' energy: -51.013 flat angles P-C4'-P energy: -43.099 tors. eta vs tors. theta energy: -75.559 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: 9 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -797.812718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.812718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.812718 (E_RNA) where: Base-Base interactions energy: -530.163 where: short stacking energy: -229.534 Base-Backbone interact. energy: -0.822 local terms energy: -266.827692 where: bonds (distance) C4'-P energy: -51.780 bonds (distance) P-C4' energy: -43.167 flat angles C4'-P-C4' energy: -57.974 flat angles P-C4'-P energy: -48.670 tors. eta vs tors. theta energy: -65.237 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: 4, replica: 5 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -782.375283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.375283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.375283 (E_RNA) where: Base-Base interactions energy: -540.137 where: short stacking energy: -234.954 Base-Backbone interact. energy: 8.301 local terms energy: -250.539604 where: bonds (distance) C4'-P energy: -33.137 bonds (distance) P-C4' energy: -60.736 flat angles C4'-P-C4' energy: -49.386 flat angles P-C4'-P energy: -38.038 tors. eta vs tors. theta energy: -69.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -704.771164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.771164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.771164 (E_RNA) where: Base-Base interactions energy: -460.684 where: short stacking energy: -207.252 Base-Backbone interact. energy: 0.673 local terms energy: -244.759932 where: bonds (distance) C4'-P energy: -40.989 bonds (distance) P-C4' energy: -50.828 flat angles C4'-P-C4' energy: -53.293 flat angles P-C4'-P energy: -39.980 tors. eta vs tors. theta energy: -59.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -566.164683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.164683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.164683 (E_RNA) where: Base-Base interactions energy: -372.303 where: short stacking energy: -151.153 Base-Backbone interact. energy: 0.583 local terms energy: -194.444890 where: bonds (distance) C4'-P energy: -47.396 bonds (distance) P-C4' energy: -42.429 flat angles C4'-P-C4' energy: -42.604 flat angles P-C4'-P energy: -28.332 tors. eta vs tors. theta energy: -33.684 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: 10 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -572.207748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.207748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.207748 (E_RNA) where: Base-Base interactions energy: -363.464 where: short stacking energy: -158.414 Base-Backbone interact. energy: -2.806 local terms energy: -205.937045 where: bonds (distance) C4'-P energy: -43.581 bonds (distance) P-C4' energy: -53.675 flat angles C4'-P-C4' energy: -46.824 flat angles P-C4'-P energy: -23.380 tors. eta vs tors. theta energy: -38.478 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: 1 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -463.992368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.992368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.992368 (E_RNA) where: Base-Base interactions energy: -281.864 where: short stacking energy: -136.499 Base-Backbone interact. energy: -1.036 local terms energy: -181.092196 where: bonds (distance) C4'-P energy: -46.488 bonds (distance) P-C4' energy: -44.164 flat angles C4'-P-C4' energy: -45.338 flat angles P-C4'-P energy: -23.207 tors. eta vs tors. theta energy: -21.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -366.585864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.585864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.585864 (E_RNA) where: Base-Base interactions energy: -193.559 where: short stacking energy: -104.650 Base-Backbone interact. energy: -0.339 local terms energy: -172.687450 where: bonds (distance) C4'-P energy: -50.161 bonds (distance) P-C4' energy: -53.425 flat angles C4'-P-C4' energy: -40.432 flat angles P-C4'-P energy: -20.971 tors. eta vs tors. theta energy: -7.698 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: 4 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -273.594972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.594972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.594972 (E_RNA) where: Base-Base interactions energy: -120.152 where: short stacking energy: -73.483 Base-Backbone interact. energy: -1.294 local terms energy: -152.148666 where: bonds (distance) C4'-P energy: -42.726 bonds (distance) P-C4' energy: -36.571 flat angles C4'-P-C4' energy: -39.246 flat angles P-C4'-P energy: -25.260 tors. eta vs tors. theta energy: -8.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -895.307609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.307609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.307609 (E_RNA) where: Base-Base interactions energy: -622.743 where: short stacking energy: -265.315 Base-Backbone interact. energy: -1.348 local terms energy: -271.216385 where: bonds (distance) C4'-P energy: -53.794 bonds (distance) P-C4' energy: -48.024 flat angles C4'-P-C4' energy: -55.300 flat angles P-C4'-P energy: -43.538 tors. eta vs tors. theta energy: -70.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -893.123278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.123278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.123278 (E_RNA) where: Base-Base interactions energy: -618.444 where: short stacking energy: -245.295 Base-Backbone interact. energy: -1.513 local terms energy: -273.166570 where: bonds (distance) C4'-P energy: -51.134 bonds (distance) P-C4' energy: -51.309 flat angles C4'-P-C4' energy: -58.298 flat angles P-C4'-P energy: -41.963 tors. eta vs tors. theta energy: -70.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -786.015229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.015229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.015229 (E_RNA) where: Base-Base interactions energy: -544.328 where: short stacking energy: -250.786 Base-Backbone interact. energy: -1.470 local terms energy: -240.217421 where: bonds (distance) C4'-P energy: -38.046 bonds (distance) P-C4' energy: -44.936 flat angles C4'-P-C4' energy: -47.943 flat angles P-C4'-P energy: -33.580 tors. eta vs tors. theta energy: -75.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -780.462387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.462387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.462387 (E_RNA) where: Base-Base interactions energy: -522.507 where: short stacking energy: -233.587 Base-Backbone interact. energy: -0.508 local terms energy: -257.446938 where: bonds (distance) C4'-P energy: -49.042 bonds (distance) P-C4' energy: -47.848 flat angles C4'-P-C4' energy: -48.358 flat angles P-C4'-P energy: -41.364 tors. eta vs tors. theta energy: -70.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -727.341292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.341292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.341292 (E_RNA) where: Base-Base interactions energy: -484.189 where: short stacking energy: -214.614 Base-Backbone interact. energy: -2.333 local terms energy: -240.819350 where: bonds (distance) C4'-P energy: -47.699 bonds (distance) P-C4' energy: -41.711 flat angles C4'-P-C4' energy: -48.897 flat angles P-C4'-P energy: -36.460 tors. eta vs tors. theta energy: -66.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -618.557539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.557539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.557539 (E_RNA) where: Base-Base interactions energy: -409.913 where: short stacking energy: -203.473 Base-Backbone interact. energy: -1.556 local terms energy: -207.088248 where: bonds (distance) C4'-P energy: -38.531 bonds (distance) P-C4' energy: -45.304 flat angles C4'-P-C4' energy: -34.346 flat angles P-C4'-P energy: -33.135 tors. eta vs tors. theta energy: -55.773 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: 7 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -556.689816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.689816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.689816 (E_RNA) where: Base-Base interactions energy: -358.927 where: short stacking energy: -148.414 Base-Backbone interact. energy: -1.184 local terms energy: -196.578873 where: bonds (distance) C4'-P energy: -38.095 bonds (distance) P-C4' energy: -46.587 flat angles C4'-P-C4' energy: -49.312 flat angles P-C4'-P energy: -34.661 tors. eta vs tors. theta energy: -27.923 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: 2 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -408.472237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.472237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.472237 (E_RNA) where: Base-Base interactions energy: -240.463 where: short stacking energy: -128.481 Base-Backbone interact. energy: 1.177 local terms energy: -169.185814 where: bonds (distance) C4'-P energy: -41.872 bonds (distance) P-C4' energy: -49.726 flat angles C4'-P-C4' energy: -50.722 flat angles P-C4'-P energy: -15.395 tors. eta vs tors. theta energy: -11.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -439.922684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.922684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.922684 (E_RNA) where: Base-Base interactions energy: -267.943 where: short stacking energy: -124.413 Base-Backbone interact. energy: 0.946 local terms energy: -172.925583 where: bonds (distance) C4'-P energy: -44.967 bonds (distance) P-C4' energy: -34.179 flat angles C4'-P-C4' energy: -42.052 flat angles P-C4'-P energy: -30.196 tors. eta vs tors. theta energy: -21.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -258.853982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.853982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.853982 (E_RNA) where: Base-Base interactions energy: -129.001 where: short stacking energy: -82.349 Base-Backbone interact. energy: -1.615 local terms energy: -128.238183 where: bonds (distance) C4'-P energy: -24.720 bonds (distance) P-C4' energy: -41.415 flat angles C4'-P-C4' energy: -46.935 flat angles P-C4'-P energy: -18.840 tors. eta vs tors. theta energy: 3.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -883.509319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.509319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.509319 (E_RNA) where: Base-Base interactions energy: -617.195 where: short stacking energy: -249.027 Base-Backbone interact. energy: -1.472 local terms energy: -264.842427 where: bonds (distance) C4'-P energy: -52.154 bonds (distance) P-C4' energy: -47.574 flat angles C4'-P-C4' energy: -57.789 flat angles P-C4'-P energy: -34.645 tors. eta vs tors. theta energy: -72.680 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: 3 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -878.181313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.181313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.181313 (E_RNA) where: Base-Base interactions energy: -614.678 where: short stacking energy: -247.093 Base-Backbone interact. energy: -1.215 local terms energy: -262.288759 where: bonds (distance) C4'-P energy: -53.143 bonds (distance) P-C4' energy: -50.502 flat angles C4'-P-C4' energy: -53.264 flat angles P-C4'-P energy: -36.788 tors. eta vs tors. theta energy: -68.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -801.953777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.953777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.953777 (E_RNA) where: Base-Base interactions energy: -535.173 where: short stacking energy: -240.966 Base-Backbone interact. energy: -3.254 local terms energy: -263.527311 where: bonds (distance) C4'-P energy: -45.966 bonds (distance) P-C4' energy: -54.849 flat angles C4'-P-C4' energy: -55.901 flat angles P-C4'-P energy: -32.936 tors. eta vs tors. theta energy: -73.876 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: 9 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -807.854833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.854833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.854833 (E_RNA) where: Base-Base interactions energy: -548.960 where: short stacking energy: -237.987 Base-Backbone interact. energy: -0.250 local terms energy: -258.644258 where: bonds (distance) C4'-P energy: -41.411 bonds (distance) P-C4' energy: -52.071 flat angles C4'-P-C4' energy: -54.686 flat angles P-C4'-P energy: -36.052 tors. eta vs tors. theta energy: -74.425 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: 344 Temperature: 1.100000 Total energy: -706.258070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.258070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.258070 (E_RNA) where: Base-Base interactions energy: -457.376 where: short stacking energy: -215.391 Base-Backbone interact. energy: 0.516 local terms energy: -249.398009 where: bonds (distance) C4'-P energy: -45.256 bonds (distance) P-C4' energy: -42.073 flat angles C4'-P-C4' energy: -54.229 flat angles P-C4'-P energy: -41.744 tors. eta vs tors. theta energy: -66.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -638.633971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.633971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.633971 (E_RNA) where: Base-Base interactions energy: -417.938 where: short stacking energy: -179.715 Base-Backbone interact. energy: -1.812 local terms energy: -218.884214 where: bonds (distance) C4'-P energy: -53.278 bonds (distance) P-C4' energy: -39.052 flat angles C4'-P-C4' energy: -45.369 flat angles P-C4'-P energy: -29.837 tors. eta vs tors. theta energy: -51.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -525.653328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.653328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.653328 (E_RNA) where: Base-Base interactions energy: -327.436 where: short stacking energy: -153.070 Base-Backbone interact. energy: -0.814 local terms energy: -197.403286 where: bonds (distance) C4'-P energy: -50.069 bonds (distance) P-C4' energy: -42.251 flat angles C4'-P-C4' energy: -42.066 flat angles P-C4'-P energy: -33.619 tors. eta vs tors. theta energy: -29.399 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: 2 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -404.219126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.219126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.219126 (E_RNA) where: Base-Base interactions energy: -232.246 where: short stacking energy: -126.822 Base-Backbone interact. energy: -0.895 local terms energy: -171.077578 where: bonds (distance) C4'-P energy: -25.210 bonds (distance) P-C4' energy: -40.840 flat angles C4'-P-C4' energy: -48.176 flat angles P-C4'-P energy: -34.434 tors. eta vs tors. theta energy: -22.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -466.519289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.519289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.519289 (E_RNA) where: Base-Base interactions energy: -286.994 where: short stacking energy: -142.265 Base-Backbone interact. energy: 0.020 local terms energy: -179.544607 where: bonds (distance) C4'-P energy: -37.988 bonds (distance) P-C4' energy: -55.330 flat angles C4'-P-C4' energy: -38.109 flat angles P-C4'-P energy: -26.219 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: 10, replica: 4 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -250.451505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.451505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.451505 (E_RNA) where: Base-Base interactions energy: -112.751 where: short stacking energy: -75.894 Base-Backbone interact. energy: -1.766 local terms energy: -135.933947 where: bonds (distance) C4'-P energy: -39.148 bonds (distance) P-C4' energy: -45.968 flat angles C4'-P-C4' energy: -23.530 flat angles P-C4'-P energy: -22.618 tors. eta vs tors. theta energy: -4.670 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: 8 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -901.547056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.547056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.547056 (E_RNA) where: Base-Base interactions energy: -633.522 where: short stacking energy: -255.247 Base-Backbone interact. energy: 0.509 local terms energy: -268.534701 where: bonds (distance) C4'-P energy: -56.873 bonds (distance) P-C4' energy: -49.665 flat angles C4'-P-C4' energy: -53.291 flat angles P-C4'-P energy: -37.676 tors. eta vs tors. theta energy: -71.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -870.925496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.925496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.925496 (E_RNA) where: Base-Base interactions energy: -612.515 where: short stacking energy: -241.223 Base-Backbone interact. energy: -0.741 local terms energy: -257.668923 where: bonds (distance) C4'-P energy: -48.200 bonds (distance) P-C4' energy: -46.593 flat angles C4'-P-C4' energy: -55.808 flat angles P-C4'-P energy: -36.402 tors. eta vs tors. theta energy: -70.666 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: 3, replica: 5 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -811.003189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.003189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.003189 (E_RNA) where: Base-Base interactions energy: -546.612 where: short stacking energy: -252.486 Base-Backbone interact. energy: -2.018 local terms energy: -262.372920 where: bonds (distance) C4'-P energy: -46.869 bonds (distance) P-C4' energy: -57.312 flat angles C4'-P-C4' energy: -49.867 flat angles P-C4'-P energy: -33.788 tors. eta vs tors. theta energy: -74.536 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: 9 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -798.997596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.997596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.997596 (E_RNA) where: Base-Base interactions energy: -551.039 where: short stacking energy: -236.529 Base-Backbone interact. energy: -1.157 local terms energy: -246.801855 where: bonds (distance) C4'-P energy: -43.065 bonds (distance) P-C4' energy: -44.484 flat angles C4'-P-C4' energy: -56.565 flat angles P-C4'-P energy: -31.997 tors. eta vs tors. theta energy: -70.691 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: 6 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -712.332728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.332728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.332728 (E_RNA) where: Base-Base interactions energy: -452.382 where: short stacking energy: -189.643 Base-Backbone interact. energy: -1.113 local terms energy: -258.838083 where: bonds (distance) C4'-P energy: -55.290 bonds (distance) P-C4' energy: -55.570 flat angles C4'-P-C4' energy: -58.067 flat angles P-C4'-P energy: -32.959 tors. eta vs tors. theta energy: -56.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -634.381509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.381509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.381509 (E_RNA) where: Base-Base interactions energy: -430.260 where: short stacking energy: -193.878 Base-Backbone interact. energy: 2.090 local terms energy: -206.211903 where: bonds (distance) C4'-P energy: -44.632 bonds (distance) P-C4' energy: -46.767 flat angles C4'-P-C4' energy: -42.204 flat angles P-C4'-P energy: -32.670 tors. eta vs tors. theta energy: -39.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -519.759921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.759921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.759921 (E_RNA) where: Base-Base interactions energy: -323.236 where: short stacking energy: -142.533 Base-Backbone interact. energy: 0.400 local terms energy: -196.923903 where: bonds (distance) C4'-P energy: -42.084 bonds (distance) P-C4' energy: -50.614 flat angles C4'-P-C4' energy: -48.818 flat angles P-C4'-P energy: -33.384 tors. eta vs tors. theta energy: -22.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -480.794907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.794907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.794907 (E_RNA) where: Base-Base interactions energy: -295.506 where: short stacking energy: -140.943 Base-Backbone interact. energy: -0.274 local terms energy: -185.013936 where: bonds (distance) C4'-P energy: -47.449 bonds (distance) P-C4' energy: -45.502 flat angles C4'-P-C4' energy: -40.611 flat angles P-C4'-P energy: -19.613 tors. eta vs tors. theta energy: -31.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -373.986595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.986595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.986595 (E_RNA) where: Base-Base interactions energy: -228.044 where: short stacking energy: -104.419 Base-Backbone interact. energy: -0.616 local terms energy: -145.326384 where: bonds (distance) C4'-P energy: -30.677 bonds (distance) P-C4' energy: -35.595 flat angles C4'-P-C4' energy: -33.632 flat angles P-C4'-P energy: -24.950 tors. eta vs tors. theta energy: -20.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -228.450125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.450125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.450125 (E_RNA) where: Base-Base interactions energy: -65.095 where: short stacking energy: -58.920 Base-Backbone interact. energy: -0.165 local terms energy: -163.190113 where: bonds (distance) C4'-P energy: -49.732 bonds (distance) P-C4' energy: -46.805 flat angles C4'-P-C4' energy: -34.191 flat angles P-C4'-P energy: -28.494 tors. eta vs tors. theta energy: -3.969 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: 8 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -905.106117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.106117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.106117 (E_RNA) where: Base-Base interactions energy: -630.052 where: short stacking energy: -257.180 Base-Backbone interact. energy: -1.099 local terms energy: -273.955109 where: bonds (distance) C4'-P energy: -53.985 bonds (distance) P-C4' energy: -44.919 flat angles C4'-P-C4' energy: -61.696 flat angles P-C4'-P energy: -44.411 tors. eta vs tors. theta energy: -68.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -874.468669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.468669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.468669 (E_RNA) where: Base-Base interactions energy: -627.619 where: short stacking energy: -251.947 Base-Backbone interact. energy: -0.625 local terms energy: -246.224677 where: bonds (distance) C4'-P energy: -50.738 bonds (distance) P-C4' energy: -41.121 flat angles C4'-P-C4' energy: -54.397 flat angles P-C4'-P energy: -31.525 tors. eta vs tors. theta energy: -68.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -795.472548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.472548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.472548 (E_RNA) where: Base-Base interactions energy: -540.827 where: short stacking energy: -254.092 Base-Backbone interact. energy: -0.639 local terms energy: -254.006292 where: bonds (distance) C4'-P energy: -42.534 bonds (distance) P-C4' energy: -45.639 flat angles C4'-P-C4' energy: -51.425 flat angles P-C4'-P energy: -45.083 tors. eta vs tors. theta energy: -69.325 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: 5 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -782.174158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.174158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.174158 (E_RNA) where: Base-Base interactions energy: -533.093 where: short stacking energy: -237.716 Base-Backbone interact. energy: -0.228 local terms energy: -248.853019 where: bonds (distance) C4'-P energy: -38.667 bonds (distance) P-C4' energy: -54.878 flat angles C4'-P-C4' energy: -57.550 flat angles P-C4'-P energy: -33.249 tors. eta vs tors. theta energy: -64.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -704.250028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.250028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.250028 (E_RNA) where: Base-Base interactions energy: -463.832 where: short stacking energy: -208.548 Base-Backbone interact. energy: -0.952 local terms energy: -239.465942 where: bonds (distance) C4'-P energy: -44.226 bonds (distance) P-C4' energy: -38.440 flat angles C4'-P-C4' energy: -53.197 flat angles P-C4'-P energy: -43.175 tors. eta vs tors. theta energy: -60.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -628.334598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.334598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.334598 (E_RNA) where: Base-Base interactions energy: -412.516 where: short stacking energy: -178.891 Base-Backbone interact. energy: -3.663 local terms energy: -212.155410 where: bonds (distance) C4'-P energy: -34.815 bonds (distance) P-C4' energy: -50.001 flat angles C4'-P-C4' energy: -52.096 flat angles P-C4'-P energy: -33.950 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: 7, replica: 1 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -556.855341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.855341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.855341 (E_RNA) where: Base-Base interactions energy: -353.116 where: short stacking energy: -145.234 Base-Backbone interact. energy: -1.231 local terms energy: -202.507666 where: bonds (distance) C4'-P energy: -49.199 bonds (distance) P-C4' energy: -46.136 flat angles C4'-P-C4' energy: -47.043 flat angles P-C4'-P energy: -19.240 tors. eta vs tors. theta energy: -40.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -499.188176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.188176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.188176 (E_RNA) where: Base-Base interactions energy: -306.518 where: short stacking energy: -145.413 Base-Backbone interact. energy: -0.525 local terms energy: -192.145683 where: bonds (distance) C4'-P energy: -32.992 bonds (distance) P-C4' energy: -48.820 flat angles C4'-P-C4' energy: -53.782 flat angles P-C4'-P energy: -31.544 tors. eta vs tors. theta energy: -25.008 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: 2 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -386.657112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.657112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.657112 (E_RNA) where: Base-Base interactions energy: -205.410 where: short stacking energy: -118.512 Base-Backbone interact. energy: -0.485 local terms energy: -180.761574 where: bonds (distance) C4'-P energy: -40.072 bonds (distance) P-C4' energy: -44.032 flat angles C4'-P-C4' energy: -45.865 flat angles P-C4'-P energy: -24.986 tors. eta vs tors. theta energy: -25.807 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: 4 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -215.204018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.204018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.204018 (E_RNA) where: Base-Base interactions energy: -76.984 where: short stacking energy: -66.377 Base-Backbone interact. energy: 0.041 local terms energy: -138.260816 where: bonds (distance) C4'-P energy: -37.664 bonds (distance) P-C4' energy: -53.264 flat angles C4'-P-C4' energy: -37.737 flat angles P-C4'-P energy: -16.084 tors. eta vs tors. theta energy: 6.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -903.345386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.345386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.345386 (E_RNA) where: Base-Base interactions energy: -630.782 where: short stacking energy: -266.016 Base-Backbone interact. energy: -1.226 local terms energy: -271.336583 where: bonds (distance) C4'-P energy: -48.266 bonds (distance) P-C4' energy: -47.793 flat angles C4'-P-C4' energy: -62.656 flat angles P-C4'-P energy: -42.688 tors. eta vs tors. theta energy: -69.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -878.262028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.262028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.262028 (E_RNA) where: Base-Base interactions energy: -607.961 where: short stacking energy: -229.161 Base-Backbone interact. energy: -1.415 local terms energy: -268.885259 where: bonds (distance) C4'-P energy: -48.528 bonds (distance) P-C4' energy: -54.695 flat angles C4'-P-C4' energy: -60.617 flat angles P-C4'-P energy: -37.232 tors. eta vs tors. theta energy: -67.813 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: 3, replica: 9 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -788.980850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.980850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.980850 (E_RNA) where: Base-Base interactions energy: -545.179 where: short stacking energy: -236.359 Base-Backbone interact. energy: -1.060 local terms energy: -242.741884 where: bonds (distance) C4'-P energy: -39.391 bonds (distance) P-C4' energy: -50.166 flat angles C4'-P-C4' energy: -50.628 flat angles P-C4'-P energy: -38.463 tors. eta vs tors. theta energy: -64.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -756.398263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.398263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.398263 (E_RNA) where: Base-Base interactions energy: -508.883 where: short stacking energy: -220.215 Base-Backbone interact. energy: -1.922 local terms energy: -245.593390 where: bonds (distance) C4'-P energy: -46.020 bonds (distance) P-C4' energy: -48.755 flat angles C4'-P-C4' energy: -50.271 flat angles P-C4'-P energy: -39.244 tors. eta vs tors. theta energy: -61.304 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: 6 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -715.555694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.555694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.555694 (E_RNA) where: Base-Base interactions energy: -480.405 where: short stacking energy: -208.665 Base-Backbone interact. energy: 1.372 local terms energy: -236.522736 where: bonds (distance) C4'-P energy: -56.210 bonds (distance) P-C4' energy: -50.541 flat angles C4'-P-C4' energy: -51.648 flat angles P-C4'-P energy: -23.205 tors. eta vs tors. theta energy: -54.918 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: 10 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -662.475826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.475826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.475826 (E_RNA) where: Base-Base interactions energy: -435.298 where: short stacking energy: -208.598 Base-Backbone interact. energy: 0.501 local terms energy: -227.678166 where: bonds (distance) C4'-P energy: -37.799 bonds (distance) P-C4' energy: -45.075 flat angles C4'-P-C4' energy: -44.760 flat angles P-C4'-P energy: -42.783 tors. eta vs tors. theta energy: -57.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -548.795241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.795241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.795241 (E_RNA) where: Base-Base interactions energy: -348.391 where: short stacking energy: -166.040 Base-Backbone interact. energy: 2.288 local terms energy: -202.691834 where: bonds (distance) C4'-P energy: -40.992 bonds (distance) P-C4' energy: -49.948 flat angles C4'-P-C4' energy: -37.235 flat angles P-C4'-P energy: -34.469 tors. eta vs tors. theta energy: -40.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -446.434407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.434407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.434407 (E_RNA) where: Base-Base interactions energy: -268.030 where: short stacking energy: -128.933 Base-Backbone interact. energy: 2.397 local terms energy: -180.801482 where: bonds (distance) C4'-P energy: -47.167 bonds (distance) P-C4' energy: -50.873 flat angles C4'-P-C4' energy: -44.715 flat angles P-C4'-P energy: -25.385 tors. eta vs tors. theta energy: -12.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -390.047799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.047799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.047799 (E_RNA) where: Base-Base interactions energy: -224.284 where: short stacking energy: -104.423 Base-Backbone interact. energy: -1.672 local terms energy: -164.091643 where: bonds (distance) C4'-P energy: -38.522 bonds (distance) P-C4' energy: -50.023 flat angles C4'-P-C4' energy: -37.205 flat angles P-C4'-P energy: -26.332 tors. eta vs tors. theta energy: -12.009 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: 4 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -235.078543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.078543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.078543 (E_RNA) where: Base-Base interactions energy: -96.537 where: short stacking energy: -77.123 Base-Backbone interact. energy: -1.169 local terms energy: -137.372215 where: bonds (distance) C4'-P energy: -31.607 bonds (distance) P-C4' energy: -49.517 flat angles C4'-P-C4' energy: -40.430 flat angles P-C4'-P energy: -8.969 tors. eta vs tors. theta energy: -6.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -908.204260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.204260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.204260 (E_RNA) where: Base-Base interactions energy: -639.448 where: short stacking energy: -273.870 Base-Backbone interact. energy: -3.214 local terms energy: -265.541501 where: bonds (distance) C4'-P energy: -56.272 bonds (distance) P-C4' energy: -46.215 flat angles C4'-P-C4' energy: -60.618 flat angles P-C4'-P energy: -37.267 tors. eta vs tors. theta energy: -65.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -857.413502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.413502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.413502 (E_RNA) where: Base-Base interactions energy: -607.148 where: short stacking energy: -236.366 Base-Backbone interact. energy: -1.819 local terms energy: -248.445854 where: bonds (distance) C4'-P energy: -50.112 bonds (distance) P-C4' energy: -49.303 flat angles C4'-P-C4' energy: -53.049 flat angles P-C4'-P energy: -23.904 tors. eta vs tors. theta energy: -72.078 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: 9 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -822.250769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.250769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.250769 (E_RNA) where: Base-Base interactions energy: -547.147 where: short stacking energy: -232.014 Base-Backbone interact. energy: -0.549 local terms energy: -274.554858 where: bonds (distance) C4'-P energy: -55.823 bonds (distance) P-C4' energy: -53.335 flat angles C4'-P-C4' energy: -58.154 flat angles P-C4'-P energy: -40.132 tors. eta vs tors. theta energy: -67.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -779.272092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.272092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.272092 (E_RNA) where: Base-Base interactions energy: -539.746 where: short stacking energy: -238.396 Base-Backbone interact. energy: -0.194 local terms energy: -239.332226 where: bonds (distance) C4'-P energy: -36.518 bonds (distance) P-C4' energy: -51.920 flat angles C4'-P-C4' energy: -47.597 flat angles P-C4'-P energy: -35.684 tors. eta vs tors. theta energy: -67.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -729.641195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.641195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.641195 (E_RNA) where: Base-Base interactions energy: -498.891 where: short stacking energy: -232.042 Base-Backbone interact. energy: 2.617 local terms energy: -233.367633 where: bonds (distance) C4'-P energy: -43.163 bonds (distance) P-C4' energy: -38.118 flat angles C4'-P-C4' energy: -47.418 flat angles P-C4'-P energy: -40.646 tors. eta vs tors. theta energy: -64.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -659.535359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.535359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.535359 (E_RNA) where: Base-Base interactions energy: -433.903 where: short stacking energy: -203.251 Base-Backbone interact. energy: 0.316 local terms energy: -225.948026 where: bonds (distance) C4'-P energy: -30.872 bonds (distance) P-C4' energy: -46.463 flat angles C4'-P-C4' energy: -49.928 flat angles P-C4'-P energy: -40.030 tors. eta vs tors. theta energy: -58.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -548.322427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.322427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.322427 (E_RNA) where: Base-Base interactions energy: -345.496 where: short stacking energy: -163.810 Base-Backbone interact. energy: -1.527 local terms energy: -201.299181 where: bonds (distance) C4'-P energy: -46.072 bonds (distance) P-C4' energy: -50.568 flat angles C4'-P-C4' energy: -48.628 flat angles P-C4'-P energy: -21.054 tors. eta vs tors. theta energy: -34.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -410.468738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.468738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.468738 (E_RNA) where: Base-Base interactions energy: -237.630 where: short stacking energy: -107.015 Base-Backbone interact. energy: 1.086 local terms energy: -173.924768 where: bonds (distance) C4'-P energy: -46.600 bonds (distance) P-C4' energy: -49.233 flat angles C4'-P-C4' energy: -36.135 flat angles P-C4'-P energy: -28.086 tors. eta vs tors. theta energy: -13.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -396.459873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.459873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.459873 (E_RNA) where: Base-Base interactions energy: -212.250 where: short stacking energy: -106.648 Base-Backbone interact. energy: -0.816 local terms energy: -183.394108 where: bonds (distance) C4'-P energy: -44.894 bonds (distance) P-C4' energy: -55.418 flat angles C4'-P-C4' energy: -42.290 flat angles P-C4'-P energy: -23.064 tors. eta vs tors. theta energy: -17.728 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: 4 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -250.000444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.000444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.000444 (E_RNA) where: Base-Base interactions energy: -98.529 where: short stacking energy: -66.347 Base-Backbone interact. energy: 0.084 local terms energy: -151.555296 where: bonds (distance) C4'-P energy: -41.432 bonds (distance) P-C4' energy: -46.209 flat angles C4'-P-C4' energy: -41.517 flat angles P-C4'-P energy: -28.038 tors. eta vs tors. theta energy: 5.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -904.558819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.558819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.558819 (E_RNA) where: Base-Base interactions energy: -626.604 where: short stacking energy: -255.120 Base-Backbone interact. energy: -0.902 local terms energy: -277.052575 where: bonds (distance) C4'-P energy: -55.670 bonds (distance) P-C4' energy: -50.857 flat angles C4'-P-C4' energy: -57.962 flat angles P-C4'-P energy: -38.257 tors. eta vs tors. theta energy: -74.306 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: 3 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -857.342182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.342182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.342182 (E_RNA) where: Base-Base interactions energy: -593.081 where: short stacking energy: -246.310 Base-Backbone interact. energy: -0.741 local terms energy: -263.520576 where: bonds (distance) C4'-P energy: -47.858 bonds (distance) P-C4' energy: -53.528 flat angles C4'-P-C4' energy: -56.535 flat angles P-C4'-P energy: -35.717 tors. eta vs tors. theta energy: -69.883 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: 3, replica: 9 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -812.421081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.421081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.421081 (E_RNA) where: Base-Base interactions energy: -552.219 where: short stacking energy: -243.140 Base-Backbone interact. energy: -1.383 local terms energy: -258.818963 where: bonds (distance) C4'-P energy: -54.051 bonds (distance) P-C4' energy: -44.837 flat angles C4'-P-C4' energy: -62.018 flat angles P-C4'-P energy: -35.418 tors. eta vs tors. theta energy: -62.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -803.932620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.932620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.932620 (E_RNA) where: Base-Base interactions energy: -548.135 where: short stacking energy: -234.268 Base-Backbone interact. energy: -1.848 local terms energy: -253.949244 where: bonds (distance) C4'-P energy: -47.405 bonds (distance) P-C4' energy: -49.851 flat angles C4'-P-C4' energy: -57.583 flat angles P-C4'-P energy: -38.810 tors. eta vs tors. theta energy: -60.299 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: 5, replica: 10 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -744.917474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.917474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.917474 (E_RNA) where: Base-Base interactions energy: -500.089 where: short stacking energy: -217.433 Base-Backbone interact. energy: -1.194 local terms energy: -243.634723 where: bonds (distance) C4'-P energy: -44.914 bonds (distance) P-C4' energy: -54.851 flat angles C4'-P-C4' energy: -48.691 flat angles P-C4'-P energy: -34.327 tors. eta vs tors. theta energy: -60.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -647.577441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.577441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.577441 (E_RNA) where: Base-Base interactions energy: -429.128 where: short stacking energy: -175.940 Base-Backbone interact. energy: -0.383 local terms energy: -218.066744 where: bonds (distance) C4'-P energy: -41.311 bonds (distance) P-C4' energy: -43.963 flat angles C4'-P-C4' energy: -49.418 flat angles P-C4'-P energy: -36.048 tors. eta vs tors. theta energy: -47.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -561.975809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.975809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.975809 (E_RNA) where: Base-Base interactions energy: -340.759 where: short stacking energy: -175.624 Base-Backbone interact. energy: -1.967 local terms energy: -219.250233 where: bonds (distance) C4'-P energy: -55.751 bonds (distance) P-C4' energy: -55.355 flat angles C4'-P-C4' energy: -36.580 flat angles P-C4'-P energy: -37.802 tors. eta vs tors. theta energy: -33.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -427.613382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.613382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.613382 (E_RNA) where: Base-Base interactions energy: -266.354 where: short stacking energy: -127.040 Base-Backbone interact. energy: 2.432 local terms energy: -163.691996 where: bonds (distance) C4'-P energy: -30.821 bonds (distance) P-C4' energy: -45.286 flat angles C4'-P-C4' energy: -42.891 flat angles P-C4'-P energy: -26.871 tors. eta vs tors. theta energy: -17.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -385.588834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.588834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.588834 (E_RNA) where: Base-Base interactions energy: -204.280 where: short stacking energy: -105.897 Base-Backbone interact. energy: 1.224 local terms energy: -182.532133 where: bonds (distance) C4'-P energy: -48.395 bonds (distance) P-C4' energy: -46.424 flat angles C4'-P-C4' energy: -38.999 flat angles P-C4'-P energy: -31.720 tors. eta vs tors. theta energy: -16.994 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: 4 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -232.153872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.153872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.153872 (E_RNA) where: Base-Base interactions energy: -86.845 where: short stacking energy: -68.328 Base-Backbone interact. energy: -2.393 local terms energy: -142.915917 where: bonds (distance) C4'-P energy: -41.929 bonds (distance) P-C4' energy: -46.246 flat angles C4'-P-C4' energy: -30.774 flat angles P-C4'-P energy: -21.290 tors. eta vs tors. theta energy: -2.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -899.523625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.523625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.523625 (E_RNA) where: Base-Base interactions energy: -628.189 where: short stacking energy: -258.422 Base-Backbone interact. energy: 3.678 local terms energy: -275.012357 where: bonds (distance) C4'-P energy: -47.128 bonds (distance) P-C4' energy: -49.611 flat angles C4'-P-C4' energy: -59.685 flat angles P-C4'-P energy: -44.832 tors. eta vs tors. theta energy: -73.757 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: 3 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -869.807171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.807171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.807171 (E_RNA) where: Base-Base interactions energy: -609.520 where: short stacking energy: -249.114 Base-Backbone interact. energy: 1.052 local terms energy: -261.339654 where: bonds (distance) C4'-P energy: -55.680 bonds (distance) P-C4' energy: -46.829 flat angles C4'-P-C4' energy: -50.949 flat angles P-C4'-P energy: -39.031 tors. eta vs tors. theta energy: -68.851 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: 5 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -801.471093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.471093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.471093 (E_RNA) where: Base-Base interactions energy: -544.242 where: short stacking energy: -232.762 Base-Backbone interact. energy: -2.410 local terms energy: -254.818635 where: bonds (distance) C4'-P energy: -45.552 bonds (distance) P-C4' energy: -54.957 flat angles C4'-P-C4' energy: -54.700 flat angles P-C4'-P energy: -31.594 tors. eta vs tors. theta energy: -68.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -764.154576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.154576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.154576 (E_RNA) where: Base-Base interactions energy: -521.343 where: short stacking energy: -223.811 Base-Backbone interact. energy: 0.251 local terms energy: -243.062419 where: bonds (distance) C4'-P energy: -47.624 bonds (distance) P-C4' energy: -50.623 flat angles C4'-P-C4' energy: -53.847 flat angles P-C4'-P energy: -31.392 tors. eta vs tors. theta energy: -59.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -719.723564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.723564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.723564 (E_RNA) where: Base-Base interactions energy: -477.969 where: short stacking energy: -219.535 Base-Backbone interact. energy: -0.730 local terms energy: -241.024004 where: bonds (distance) C4'-P energy: -54.263 bonds (distance) P-C4' energy: -48.745 flat angles C4'-P-C4' energy: -51.201 flat angles P-C4'-P energy: -27.013 tors. eta vs tors. theta energy: -59.802 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: 6 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -673.529959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.529959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.529959 (E_RNA) where: Base-Base interactions energy: -463.208 where: short stacking energy: -199.001 Base-Backbone interact. energy: -2.461 local terms energy: -207.861121 where: bonds (distance) C4'-P energy: -37.748 bonds (distance) P-C4' energy: -44.887 flat angles C4'-P-C4' energy: -46.596 flat angles P-C4'-P energy: -26.509 tors. eta vs tors. theta energy: -52.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -568.227455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.227455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.227455 (E_RNA) where: Base-Base interactions energy: -345.810 where: short stacking energy: -154.721 Base-Backbone interact. energy: -0.333 local terms energy: -222.083538 where: bonds (distance) C4'-P energy: -47.983 bonds (distance) P-C4' energy: -57.867 flat angles C4'-P-C4' energy: -50.538 flat angles P-C4'-P energy: -23.620 tors. eta vs tors. theta energy: -42.075 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: 7 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -441.997714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.997714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.997714 (E_RNA) where: Base-Base interactions energy: -258.254 where: short stacking energy: -105.124 Base-Backbone interact. energy: -1.126 local terms energy: -182.617793 where: bonds (distance) C4'-P energy: -46.995 bonds (distance) P-C4' energy: -57.808 flat angles C4'-P-C4' energy: -38.381 flat angles P-C4'-P energy: -24.936 tors. eta vs tors. theta energy: -14.498 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: 2 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -377.321754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.321754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.321754 (E_RNA) where: Base-Base interactions energy: -209.813 where: short stacking energy: -124.914 Base-Backbone interact. energy: -0.015 local terms energy: -167.493606 where: bonds (distance) C4'-P energy: -38.341 bonds (distance) P-C4' energy: -47.550 flat angles C4'-P-C4' energy: -37.216 flat angles P-C4'-P energy: -23.529 tors. eta vs tors. theta energy: -20.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -216.541676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.541676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.541676 (E_RNA) where: Base-Base interactions energy: -86.600 where: short stacking energy: -64.198 Base-Backbone interact. energy: -0.137 local terms energy: -129.803999 where: bonds (distance) C4'-P energy: -36.842 bonds (distance) P-C4' energy: -39.286 flat angles C4'-P-C4' energy: -39.392 flat angles P-C4'-P energy: -19.622 tors. eta vs tors. theta energy: 5.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -900.883188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.883188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.883188 (E_RNA) where: Base-Base interactions energy: -625.061 where: short stacking energy: -263.360 Base-Backbone interact. energy: -1.660 local terms energy: -274.162095 where: bonds (distance) C4'-P energy: -49.742 bonds (distance) P-C4' energy: -50.887 flat angles C4'-P-C4' energy: -59.880 flat angles P-C4'-P energy: -41.293 tors. eta vs tors. theta energy: -72.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -882.596245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.596245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.596245 (E_RNA) where: Base-Base interactions energy: -618.786 where: short stacking energy: -236.660 Base-Backbone interact. energy: 1.913 local terms energy: -265.723273 where: bonds (distance) C4'-P energy: -44.770 bonds (distance) P-C4' energy: -54.816 flat angles C4'-P-C4' energy: -54.162 flat angles P-C4'-P energy: -41.349 tors. eta vs tors. theta energy: -70.626 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: 5 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -792.765146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.765146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.765146 (E_RNA) where: Base-Base interactions energy: -528.994 where: short stacking energy: -233.151 Base-Backbone interact. energy: -2.505 local terms energy: -261.265867 where: bonds (distance) C4'-P energy: -46.496 bonds (distance) P-C4' energy: -51.847 flat angles C4'-P-C4' energy: -55.189 flat angles P-C4'-P energy: -39.320 tors. eta vs tors. theta energy: -68.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -777.826317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.826317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.826317 (E_RNA) where: Base-Base interactions energy: -525.840 where: short stacking energy: -224.641 Base-Backbone interact. energy: -0.783 local terms energy: -251.203132 where: bonds (distance) C4'-P energy: -46.280 bonds (distance) P-C4' energy: -55.634 flat angles C4'-P-C4' energy: -51.981 flat angles P-C4'-P energy: -30.892 tors. eta vs tors. theta energy: -66.416 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: 10 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -695.343576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.343576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.343576 (E_RNA) where: Base-Base interactions energy: -466.807 where: short stacking energy: -211.182 Base-Backbone interact. energy: 0.162 local terms energy: -228.698720 where: bonds (distance) C4'-P energy: -44.877 bonds (distance) P-C4' energy: -39.059 flat angles C4'-P-C4' energy: -50.416 flat angles P-C4'-P energy: -34.283 tors. eta vs tors. theta energy: -60.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -666.169174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.169174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.169174 (E_RNA) where: Base-Base interactions energy: -473.632 where: short stacking energy: -191.196 Base-Backbone interact. energy: -1.010 local terms energy: -191.527221 where: bonds (distance) C4'-P energy: -39.445 bonds (distance) P-C4' energy: -37.629 flat angles C4'-P-C4' energy: -39.258 flat angles P-C4'-P energy: -29.183 tors. eta vs tors. theta energy: -46.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -572.837368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.837368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.837368 (E_RNA) where: Base-Base interactions energy: -358.476 where: short stacking energy: -165.132 Base-Backbone interact. energy: -0.633 local terms energy: -213.728017 where: bonds (distance) C4'-P energy: -42.769 bonds (distance) P-C4' energy: -45.615 flat angles C4'-P-C4' energy: -48.300 flat angles P-C4'-P energy: -33.075 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: 8, replica: 7 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -461.970385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.970385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.970385 (E_RNA) where: Base-Base interactions energy: -268.063 where: short stacking energy: -118.909 Base-Backbone interact. energy: -0.369 local terms energy: -193.538222 where: bonds (distance) C4'-P energy: -48.348 bonds (distance) P-C4' energy: -49.746 flat angles C4'-P-C4' energy: -49.368 flat angles P-C4'-P energy: -27.635 tors. eta vs tors. theta energy: -18.440 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: 9, replica: 2 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -409.091609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.091609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.091609 (E_RNA) where: Base-Base interactions energy: -219.042 where: short stacking energy: -124.864 Base-Backbone interact. energy: -0.766 local terms energy: -189.284312 where: bonds (distance) C4'-P energy: -47.821 bonds (distance) P-C4' energy: -47.750 flat angles C4'-P-C4' energy: -37.639 flat angles P-C4'-P energy: -30.433 tors. eta vs tors. theta energy: -25.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -236.895969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.895969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.895969 (E_RNA) where: Base-Base interactions energy: -103.092 where: short stacking energy: -77.885 Base-Backbone interact. energy: -0.336 local terms energy: -133.467242 where: bonds (distance) C4'-P energy: -30.614 bonds (distance) P-C4' energy: -38.920 flat angles C4'-P-C4' energy: -42.764 flat angles P-C4'-P energy: -17.971 tors. eta vs tors. theta energy: -3.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -885.462959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.462959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.462959 (E_RNA) where: Base-Base interactions energy: -636.356 where: short stacking energy: -262.869 Base-Backbone interact. energy: -1.816 local terms energy: -247.291242 where: bonds (distance) C4'-P energy: -37.816 bonds (distance) P-C4' energy: -42.204 flat angles C4'-P-C4' energy: -57.360 flat angles P-C4'-P energy: -35.229 tors. eta vs tors. theta energy: -74.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -879.793715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.793715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.793715 (E_RNA) where: Base-Base interactions energy: -626.032 where: short stacking energy: -250.019 Base-Backbone interact. energy: -0.316 local terms energy: -253.444928 where: bonds (distance) C4'-P energy: -45.892 bonds (distance) P-C4' energy: -47.689 flat angles C4'-P-C4' energy: -61.493 flat angles P-C4'-P energy: -33.800 tors. eta vs tors. theta energy: -64.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -811.930310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.930310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.930310 (E_RNA) where: Base-Base interactions energy: -547.789 where: short stacking energy: -250.408 Base-Backbone interact. energy: 0.786 local terms energy: -264.927989 where: bonds (distance) C4'-P energy: -52.002 bonds (distance) P-C4' energy: -47.405 flat angles C4'-P-C4' energy: -53.724 flat angles P-C4'-P energy: -39.579 tors. eta vs tors. theta energy: -72.219 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: 9 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -801.613000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.613000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.613000 (E_RNA) where: Base-Base interactions energy: -547.493 where: short stacking energy: -234.418 Base-Backbone interact. energy: -1.475 local terms energy: -252.644705 where: bonds (distance) C4'-P energy: -40.122 bonds (distance) P-C4' energy: -42.673 flat angles C4'-P-C4' energy: -58.765 flat angles P-C4'-P energy: -44.098 tors. eta vs tors. theta energy: -66.986 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: 5, replica: 6 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -662.206447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.206447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.206447 (E_RNA) where: Base-Base interactions energy: -419.476 where: short stacking energy: -181.402 Base-Backbone interact. energy: -0.562 local terms energy: -242.168233 where: bonds (distance) C4'-P energy: -51.155 bonds (distance) P-C4' energy: -49.183 flat angles C4'-P-C4' energy: -55.242 flat angles P-C4'-P energy: -32.986 tors. eta vs tors. theta energy: -53.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -687.800258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.800258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.800258 (E_RNA) where: Base-Base interactions energy: -457.320 where: short stacking energy: -215.660 Base-Backbone interact. energy: 2.756 local terms energy: -233.236287 where: bonds (distance) C4'-P energy: -46.013 bonds (distance) P-C4' energy: -42.817 flat angles C4'-P-C4' energy: -51.593 flat angles P-C4'-P energy: -39.940 tors. eta vs tors. theta energy: -52.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -551.853792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.853792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.853792 (E_RNA) where: Base-Base interactions energy: -344.578 where: short stacking energy: -175.881 Base-Backbone interact. energy: 0.076 local terms energy: -207.351555 where: bonds (distance) C4'-P energy: -42.950 bonds (distance) P-C4' energy: -46.031 flat angles C4'-P-C4' energy: -44.358 flat angles P-C4'-P energy: -33.754 tors. eta vs tors. theta energy: -40.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -420.093571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.093571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.093571 (E_RNA) where: Base-Base interactions energy: -253.383 where: short stacking energy: -124.630 Base-Backbone interact. energy: 2.012 local terms energy: -168.722419 where: bonds (distance) C4'-P energy: -49.917 bonds (distance) P-C4' energy: -38.981 flat angles C4'-P-C4' energy: -41.866 flat angles P-C4'-P energy: -25.741 tors. eta vs tors. theta energy: -12.218 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: 2 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -423.077016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.077016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.077016 (E_RNA) where: Base-Base interactions energy: -238.972 where: short stacking energy: -150.296 Base-Backbone interact. energy: -0.995 local terms energy: -183.110031 where: bonds (distance) C4'-P energy: -44.879 bonds (distance) P-C4' energy: -41.681 flat angles C4'-P-C4' energy: -41.547 flat angles P-C4'-P energy: -26.767 tors. eta vs tors. theta energy: -28.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -213.338609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.338609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.338609 (E_RNA) where: Base-Base interactions energy: -82.565 where: short stacking energy: -72.415 Base-Backbone interact. energy: -1.150 local terms energy: -129.624096 where: bonds (distance) C4'-P energy: -38.405 bonds (distance) P-C4' energy: -31.490 flat angles C4'-P-C4' energy: -42.712 flat angles P-C4'-P energy: -23.377 tors. eta vs tors. theta energy: 6.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -888.845871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.845871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.845871 (E_RNA) where: Base-Base interactions energy: -600.584 where: short stacking energy: -254.825 Base-Backbone interact. energy: -1.277 local terms energy: -286.985041 where: bonds (distance) C4'-P energy: -56.499 bonds (distance) P-C4' energy: -54.409 flat angles C4'-P-C4' energy: -53.405 flat angles P-C4'-P energy: -46.719 tors. eta vs tors. theta energy: -75.952 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: 3 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -883.623046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.623046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.623046 (E_RNA) where: Base-Base interactions energy: -612.438 where: short stacking energy: -244.493 Base-Backbone interact. energy: 0.637 local terms energy: -271.822248 where: bonds (distance) C4'-P energy: -51.810 bonds (distance) P-C4' energy: -48.552 flat angles C4'-P-C4' energy: -60.135 flat angles P-C4'-P energy: -41.016 tors. eta vs tors. theta energy: -70.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -826.905688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.905688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.905688 (E_RNA) where: Base-Base interactions energy: -550.327 where: short stacking energy: -238.294 Base-Backbone interact. energy: -1.251 local terms energy: -275.327528 where: bonds (distance) C4'-P energy: -51.036 bonds (distance) P-C4' energy: -53.519 flat angles C4'-P-C4' energy: -60.362 flat angles P-C4'-P energy: -42.275 tors. eta vs tors. theta energy: -68.135 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: 9 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -783.935255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.935255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.935255 (E_RNA) where: Base-Base interactions energy: -534.548 where: short stacking energy: -227.755 Base-Backbone interact. energy: -0.833 local terms energy: -248.553719 where: bonds (distance) C4'-P energy: -50.144 bonds (distance) P-C4' energy: -39.425 flat angles C4'-P-C4' energy: -57.472 flat angles P-C4'-P energy: -36.275 tors. eta vs tors. theta energy: -65.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -661.105373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.105373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.105373 (E_RNA) where: Base-Base interactions energy: -432.002 where: short stacking energy: -189.686 Base-Backbone interact. energy: 5.519 local terms energy: -234.622563 where: bonds (distance) C4'-P energy: -43.455 bonds (distance) P-C4' energy: -51.245 flat angles C4'-P-C4' energy: -53.351 flat angles P-C4'-P energy: -35.018 tors. eta vs tors. theta energy: -51.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -662.471477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.471477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.471477 (E_RNA) where: Base-Base interactions energy: -439.385 where: short stacking energy: -193.120 Base-Backbone interact. energy: 0.570 local terms energy: -223.656145 where: bonds (distance) C4'-P energy: -46.532 bonds (distance) P-C4' energy: -43.604 flat angles C4'-P-C4' energy: -53.262 flat angles P-C4'-P energy: -33.388 tors. eta vs tors. theta energy: -46.871 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: 7, replica: 1 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -538.616833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.616833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.616833 (E_RNA) where: Base-Base interactions energy: -343.692 where: short stacking energy: -159.044 Base-Backbone interact. energy: -1.564 local terms energy: -193.360793 where: bonds (distance) C4'-P energy: -44.092 bonds (distance) P-C4' energy: -49.664 flat angles C4'-P-C4' energy: -43.611 flat angles P-C4'-P energy: -29.512 tors. eta vs tors. theta energy: -26.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -421.301659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.301659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.301659 (E_RNA) where: Base-Base interactions energy: -226.366 where: short stacking energy: -122.950 Base-Backbone interact. energy: -0.554 local terms energy: -194.381805 where: bonds (distance) C4'-P energy: -52.175 bonds (distance) P-C4' energy: -45.510 flat angles C4'-P-C4' energy: -44.447 flat angles P-C4'-P energy: -31.016 tors. eta vs tors. theta energy: -21.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -386.483110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.483110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.483110 (E_RNA) where: Base-Base interactions energy: -213.055 where: short stacking energy: -107.061 Base-Backbone interact. energy: 0.302 local terms energy: -173.729944 where: bonds (distance) C4'-P energy: -35.042 bonds (distance) P-C4' energy: -45.227 flat angles C4'-P-C4' energy: -38.999 flat angles P-C4'-P energy: -38.226 tors. eta vs tors. theta energy: -16.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -219.524995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.524995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.524995 (E_RNA) where: Base-Base interactions energy: -90.736 where: short stacking energy: -60.905 Base-Backbone interact. energy: 1.027 local terms energy: -129.816680 where: bonds (distance) C4'-P energy: -47.879 bonds (distance) P-C4' energy: -38.825 flat angles C4'-P-C4' energy: -36.722 flat angles P-C4'-P energy: -9.303 tors. eta vs tors. theta energy: 2.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -903.988190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.988190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.988190 (E_RNA) where: Base-Base interactions energy: -629.903 where: short stacking energy: -263.310 Base-Backbone interact. energy: -1.455 local terms energy: -272.629924 where: bonds (distance) C4'-P energy: -50.605 bonds (distance) P-C4' energy: -54.390 flat angles C4'-P-C4' energy: -55.451 flat angles P-C4'-P energy: -33.711 tors. eta vs tors. theta energy: -78.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -886.888225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.888225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.888225 (E_RNA) where: Base-Base interactions energy: -614.974 where: short stacking energy: -267.721 Base-Backbone interact. energy: -0.185 local terms energy: -271.729267 where: bonds (distance) C4'-P energy: -52.219 bonds (distance) P-C4' energy: -47.001 flat angles C4'-P-C4' energy: -60.106 flat angles P-C4'-P energy: -40.060 tors. eta vs tors. theta energy: -72.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -799.872911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.872911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.872911 (E_RNA) where: Base-Base interactions energy: -546.700 where: short stacking energy: -248.674 Base-Backbone interact. energy: 2.321 local terms energy: -255.493909 where: bonds (distance) C4'-P energy: -46.496 bonds (distance) P-C4' energy: -50.259 flat angles C4'-P-C4' energy: -54.672 flat angles P-C4'-P energy: -33.846 tors. eta vs tors. theta energy: -70.220 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: 9 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -793.524738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.524738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.524738 (E_RNA) where: Base-Base interactions energy: -539.332 where: short stacking energy: -230.815 Base-Backbone interact. energy: -0.392 local terms energy: -253.800929 where: bonds (distance) C4'-P energy: -49.922 bonds (distance) P-C4' energy: -52.174 flat angles C4'-P-C4' energy: -46.637 flat angles P-C4'-P energy: -38.682 tors. eta vs tors. theta energy: -66.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -666.156672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.156672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.156672 (E_RNA) where: Base-Base interactions energy: -457.762 where: short stacking energy: -203.654 Base-Backbone interact. energy: 3.372 local terms energy: -211.766731 where: bonds (distance) C4'-P energy: -46.626 bonds (distance) P-C4' energy: -43.643 flat angles C4'-P-C4' energy: -44.185 flat angles P-C4'-P energy: -26.314 tors. eta vs tors. theta energy: -50.999 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: 10 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -669.369948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.369948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.369948 (E_RNA) where: Base-Base interactions energy: -446.255 where: short stacking energy: -204.021 Base-Backbone interact. energy: -0.809 local terms energy: -222.305709 where: bonds (distance) C4'-P energy: -39.862 bonds (distance) P-C4' energy: -48.326 flat angles C4'-P-C4' energy: -52.637 flat angles P-C4'-P energy: -27.653 tors. eta vs tors. theta energy: -53.828 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: 1 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -540.544916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.544916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.544916 (E_RNA) where: Base-Base interactions energy: -317.809 where: short stacking energy: -154.787 Base-Backbone interact. energy: -1.562 local terms energy: -221.174260 where: bonds (distance) C4'-P energy: -49.782 bonds (distance) P-C4' energy: -43.973 flat angles C4'-P-C4' energy: -43.119 flat angles P-C4'-P energy: -45.456 tors. eta vs tors. theta energy: -38.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -417.662909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.662909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.662909 (E_RNA) where: Base-Base interactions energy: -243.842 where: short stacking energy: -111.382 Base-Backbone interact. energy: 2.013 local terms energy: -175.834677 where: bonds (distance) C4'-P energy: -46.386 bonds (distance) P-C4' energy: -43.580 flat angles C4'-P-C4' energy: -44.624 flat angles P-C4'-P energy: -25.056 tors. eta vs tors. theta energy: -16.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -376.629232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.629232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.629232 (E_RNA) where: Base-Base interactions energy: -203.980 where: short stacking energy: -109.417 Base-Backbone interact. energy: -0.026 local terms energy: -172.622921 where: bonds (distance) C4'-P energy: -37.968 bonds (distance) P-C4' energy: -53.269 flat angles C4'-P-C4' energy: -41.818 flat angles P-C4'-P energy: -26.958 tors. eta vs tors. theta energy: -12.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -217.577510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.577510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.577510 (E_RNA) where: Base-Base interactions energy: -104.359 where: short stacking energy: -72.429 Base-Backbone interact. energy: 1.053 local terms energy: -114.270987 where: bonds (distance) C4'-P energy: -43.577 bonds (distance) P-C4' energy: -31.636 flat angles C4'-P-C4' energy: -29.487 flat angles P-C4'-P energy: -24.461 tors. eta vs tors. theta energy: 14.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -926.386004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.386004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.386004 (E_RNA) where: Base-Base interactions energy: -654.040 where: short stacking energy: -264.136 Base-Backbone interact. energy: -0.362 local terms energy: -271.983827 where: bonds (distance) C4'-P energy: -52.781 bonds (distance) P-C4' energy: -46.898 flat angles C4'-P-C4' energy: -59.504 flat angles P-C4'-P energy: -36.427 tors. eta vs tors. theta energy: -76.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -894.845676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.845676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.845676 (E_RNA) where: Base-Base interactions energy: -632.599 where: short stacking energy: -264.163 Base-Backbone interact. energy: -1.840 local terms energy: -260.406870 where: bonds (distance) C4'-P energy: -43.889 bonds (distance) P-C4' energy: -46.993 flat angles C4'-P-C4' energy: -55.981 flat angles P-C4'-P energy: -39.048 tors. eta vs tors. theta energy: -74.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -766.423837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.423837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.423837 (E_RNA) where: Base-Base interactions energy: -506.252 where: short stacking energy: -232.989 Base-Backbone interact. energy: -0.005 local terms energy: -260.167390 where: bonds (distance) C4'-P energy: -45.026 bonds (distance) P-C4' energy: -54.049 flat angles C4'-P-C4' energy: -52.902 flat angles P-C4'-P energy: -41.883 tors. eta vs tors. theta energy: -66.309 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: 9 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -790.624574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.624574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.624574 (E_RNA) where: Base-Base interactions energy: -537.698 where: short stacking energy: -234.646 Base-Backbone interact. energy: -1.362 local terms energy: -251.564020 where: bonds (distance) C4'-P energy: -48.410 bonds (distance) P-C4' energy: -53.352 flat angles C4'-P-C4' energy: -53.603 flat angles P-C4'-P energy: -23.710 tors. eta vs tors. theta energy: -72.491 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: 355 Temperature: 1.100000 Total energy: -693.427079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.427079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.427079 (E_RNA) where: Base-Base interactions energy: -478.592 where: short stacking energy: -210.425 Base-Backbone interact. energy: -0.883 local terms energy: -213.952602 where: bonds (distance) C4'-P energy: -45.362 bonds (distance) P-C4' energy: -45.961 flat angles C4'-P-C4' energy: -52.642 flat angles P-C4'-P energy: -14.075 tors. eta vs tors. theta energy: -55.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -689.651076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.651076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.651076 (E_RNA) where: Base-Base interactions energy: -471.973 where: short stacking energy: -215.520 Base-Backbone interact. energy: 1.639 local terms energy: -219.317172 where: bonds (distance) C4'-P energy: -42.926 bonds (distance) P-C4' energy: -41.027 flat angles C4'-P-C4' energy: -46.921 flat angles P-C4'-P energy: -33.693 tors. eta vs tors. theta energy: -54.751 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: 1 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -526.642242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.642242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.642242 (E_RNA) where: Base-Base interactions energy: -323.236 where: short stacking energy: -159.891 Base-Backbone interact. energy: 0.499 local terms energy: -203.905557 where: bonds (distance) C4'-P energy: -43.239 bonds (distance) P-C4' energy: -48.172 flat angles C4'-P-C4' energy: -49.870 flat angles P-C4'-P energy: -26.271 tors. eta vs tors. theta energy: -36.353 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: 2 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -409.468279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.468279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.468279 (E_RNA) where: Base-Base interactions energy: -229.539 where: short stacking energy: -119.167 Base-Backbone interact. energy: 0.615 local terms energy: -180.544640 where: bonds (distance) C4'-P energy: -45.255 bonds (distance) P-C4' energy: -45.333 flat angles C4'-P-C4' energy: -42.149 flat angles P-C4'-P energy: -24.018 tors. eta vs tors. theta energy: -23.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -352.800194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.800194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.800194 (E_RNA) where: Base-Base interactions energy: -176.733 where: short stacking energy: -83.660 Base-Backbone interact. energy: -1.031 local terms energy: -175.036757 where: bonds (distance) C4'-P energy: -43.302 bonds (distance) P-C4' energy: -50.350 flat angles C4'-P-C4' energy: -44.656 flat angles P-C4'-P energy: -23.695 tors. eta vs tors. theta energy: -13.034 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: 10, replica: 4 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -217.012147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.012147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.012147 (E_RNA) where: Base-Base interactions energy: -88.523 where: short stacking energy: -67.105 Base-Backbone interact. energy: -1.214 local terms energy: -127.275132 where: bonds (distance) C4'-P energy: -40.268 bonds (distance) P-C4' energy: -35.714 flat angles C4'-P-C4' energy: -35.395 flat angles P-C4'-P energy: -18.334 tors. eta vs tors. theta energy: 2.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -897.026112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.026112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.026112 (E_RNA) where: Base-Base interactions energy: -642.642 where: short stacking energy: -272.922 Base-Backbone interact. energy: -0.790 local terms energy: -253.594095 where: bonds (distance) C4'-P energy: -36.321 bonds (distance) P-C4' energy: -40.634 flat angles C4'-P-C4' energy: -55.602 flat angles P-C4'-P energy: -42.313 tors. eta vs tors. theta energy: -78.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -880.552423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.552423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.552423 (E_RNA) where: Base-Base interactions energy: -611.059 where: short stacking energy: -256.063 Base-Backbone interact. energy: -3.030 local terms energy: -266.463567 where: bonds (distance) C4'-P energy: -48.680 bonds (distance) P-C4' energy: -50.187 flat angles C4'-P-C4' energy: -52.149 flat angles P-C4'-P energy: -38.984 tors. eta vs tors. theta energy: -76.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -816.985805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.985805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.985805 (E_RNA) where: Base-Base interactions energy: -554.118 where: short stacking energy: -251.943 Base-Backbone interact. energy: -0.372 local terms energy: -262.494920 where: bonds (distance) C4'-P energy: -46.805 bonds (distance) P-C4' energy: -43.334 flat angles C4'-P-C4' energy: -56.545 flat angles P-C4'-P energy: -40.060 tors. eta vs tors. theta energy: -75.751 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: 5 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -780.075871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.075871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.075871 (E_RNA) where: Base-Base interactions energy: -528.606 where: short stacking energy: -233.962 Base-Backbone interact. energy: 3.713 local terms energy: -255.182482 where: bonds (distance) C4'-P energy: -44.945 bonds (distance) P-C4' energy: -53.281 flat angles C4'-P-C4' energy: -56.362 flat angles P-C4'-P energy: -27.640 tors. eta vs tors. theta energy: -72.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -702.290931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.290931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.290931 (E_RNA) where: Base-Base interactions energy: -488.964 where: short stacking energy: -213.064 Base-Backbone interact. energy: 0.401 local terms energy: -213.728177 where: bonds (distance) C4'-P energy: -35.801 bonds (distance) P-C4' energy: -43.008 flat angles C4'-P-C4' energy: -45.769 flat angles P-C4'-P energy: -32.297 tors. eta vs tors. theta energy: -56.854 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: 6 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -653.303003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.303003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.303003 (E_RNA) where: Base-Base interactions energy: -431.339 where: short stacking energy: -196.405 Base-Backbone interact. energy: -0.544 local terms energy: -221.420857 where: bonds (distance) C4'-P energy: -46.672 bonds (distance) P-C4' energy: -42.811 flat angles C4'-P-C4' energy: -43.356 flat angles P-C4'-P energy: -33.812 tors. eta vs tors. theta energy: -54.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -542.401316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.401316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.401316 (E_RNA) where: Base-Base interactions energy: -334.485 where: short stacking energy: -149.609 Base-Backbone interact. energy: -2.620 local terms energy: -205.295537 where: bonds (distance) C4'-P energy: -40.922 bonds (distance) P-C4' energy: -52.428 flat angles C4'-P-C4' energy: -48.131 flat angles P-C4'-P energy: -26.125 tors. eta vs tors. theta energy: -37.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -399.032340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.032340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.032340 (E_RNA) where: Base-Base interactions energy: -229.251 where: short stacking energy: -109.062 Base-Backbone interact. energy: -2.049 local terms energy: -167.732318 where: bonds (distance) C4'-P energy: -33.944 bonds (distance) P-C4' energy: -47.296 flat angles C4'-P-C4' energy: -47.316 flat angles P-C4'-P energy: -21.924 tors. eta vs tors. theta energy: -17.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -363.072337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.072337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.072337 (E_RNA) where: Base-Base interactions energy: -208.064 where: short stacking energy: -84.235 Base-Backbone interact. energy: -1.260 local terms energy: -153.747887 where: bonds (distance) C4'-P energy: -45.313 bonds (distance) P-C4' energy: -39.580 flat angles C4'-P-C4' energy: -47.119 flat angles P-C4'-P energy: -31.996 tors. eta vs tors. theta energy: 10.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -220.045600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.045600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.045600 (E_RNA) where: Base-Base interactions energy: -69.623 where: short stacking energy: -56.214 Base-Backbone interact. energy: 0.968 local terms energy: -151.390077 where: bonds (distance) C4'-P energy: -38.448 bonds (distance) P-C4' energy: -41.207 flat angles C4'-P-C4' energy: -45.616 flat angles P-C4'-P energy: -29.349 tors. eta vs tors. theta energy: 3.230 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: 3 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -908.443533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.443533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.443533 (E_RNA) where: Base-Base interactions energy: -624.267 where: short stacking energy: -264.234 Base-Backbone interact. energy: -2.983 local terms energy: -281.193512 where: bonds (distance) C4'-P energy: -50.968 bonds (distance) P-C4' energy: -57.558 flat angles C4'-P-C4' energy: -58.196 flat angles P-C4'-P energy: -42.554 tors. eta vs tors. theta energy: -71.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -854.024822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.024822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.024822 (E_RNA) where: Base-Base interactions energy: -594.958 where: short stacking energy: -243.675 Base-Backbone interact. energy: -0.504 local terms energy: -258.562466 where: bonds (distance) C4'-P energy: -52.158 bonds (distance) P-C4' energy: -49.566 flat angles C4'-P-C4' energy: -57.568 flat angles P-C4'-P energy: -30.233 tors. eta vs tors. theta energy: -69.037 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: 9 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -782.829891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.829891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.829891 (E_RNA) where: Base-Base interactions energy: -523.026 where: short stacking energy: -233.579 Base-Backbone interact. energy: -1.349 local terms energy: -258.454375 where: bonds (distance) C4'-P energy: -44.984 bonds (distance) P-C4' energy: -53.670 flat angles C4'-P-C4' energy: -59.676 flat angles P-C4'-P energy: -34.583 tors. eta vs tors. theta energy: -65.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -810.975899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.975899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.975899 (E_RNA) where: Base-Base interactions energy: -554.580 where: short stacking energy: -239.439 Base-Backbone interact. energy: -0.779 local terms energy: -255.617365 where: bonds (distance) C4'-P energy: -45.446 bonds (distance) P-C4' energy: -51.753 flat angles C4'-P-C4' energy: -58.510 flat angles P-C4'-P energy: -32.556 tors. eta vs tors. theta energy: -67.352 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: 10 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -748.032669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.032669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.032669 (E_RNA) where: Base-Base interactions energy: -517.424 where: short stacking energy: -231.977 Base-Backbone interact. energy: 0.938 local terms energy: -231.546987 where: bonds (distance) C4'-P energy: -44.492 bonds (distance) P-C4' energy: -48.485 flat angles C4'-P-C4' energy: -50.409 flat angles P-C4'-P energy: -32.643 tors. eta vs tors. theta energy: -55.518 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: 6 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -675.503166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.503166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.503166 (E_RNA) where: Base-Base interactions energy: -448.165 where: short stacking energy: -196.485 Base-Backbone interact. energy: -0.468 local terms energy: -226.869639 where: bonds (distance) C4'-P energy: -44.646 bonds (distance) P-C4' energy: -49.761 flat angles C4'-P-C4' energy: -48.145 flat angles P-C4'-P energy: -29.735 tors. eta vs tors. theta energy: -54.583 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: 1 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -576.067496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.067496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.067496 (E_RNA) where: Base-Base interactions energy: -351.464 where: short stacking energy: -170.836 Base-Backbone interact. energy: -1.800 local terms energy: -222.803241 where: bonds (distance) C4'-P energy: -48.611 bonds (distance) P-C4' energy: -45.810 flat angles C4'-P-C4' energy: -44.455 flat angles P-C4'-P energy: -39.805 tors. eta vs tors. theta energy: -44.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -429.106842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.106842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.106842 (E_RNA) where: Base-Base interactions energy: -237.585 where: short stacking energy: -115.136 Base-Backbone interact. energy: 0.732 local terms energy: -192.253081 where: bonds (distance) C4'-P energy: -47.120 bonds (distance) P-C4' energy: -50.110 flat angles C4'-P-C4' energy: -43.816 flat angles P-C4'-P energy: -29.003 tors. eta vs tors. theta energy: -22.205 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: 7 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -354.161130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.161130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.161130 (E_RNA) where: Base-Base interactions energy: -196.785 where: short stacking energy: -97.359 Base-Backbone interact. energy: -1.509 local terms energy: -155.867736 where: bonds (distance) C4'-P energy: -38.225 bonds (distance) P-C4' energy: -44.086 flat angles C4'-P-C4' energy: -36.185 flat angles P-C4'-P energy: -26.355 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: 10, replica: 4 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -219.636491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.636491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.636491 (E_RNA) where: Base-Base interactions energy: -80.448 where: short stacking energy: -74.847 Base-Backbone interact. energy: -0.688 local terms energy: -138.500616 where: bonds (distance) C4'-P energy: -46.985 bonds (distance) P-C4' energy: -37.235 flat angles C4'-P-C4' energy: -35.263 flat angles P-C4'-P energy: -12.954 tors. eta vs tors. theta energy: -6.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -908.603328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.603328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.603328 (E_RNA) where: Base-Base interactions energy: -628.907 where: short stacking energy: -271.275 Base-Backbone interact. energy: -3.416 local terms energy: -276.280338 where: bonds (distance) C4'-P energy: -51.144 bonds (distance) P-C4' energy: -50.519 flat angles C4'-P-C4' energy: -60.129 flat angles P-C4'-P energy: -42.610 tors. eta vs tors. theta energy: -71.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -861.476288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.476288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.476288 (E_RNA) where: Base-Base interactions energy: -597.078 where: short stacking energy: -248.529 Base-Backbone interact. energy: -1.827 local terms energy: -262.571957 where: bonds (distance) C4'-P energy: -48.554 bonds (distance) P-C4' energy: -48.529 flat angles C4'-P-C4' energy: -57.144 flat angles P-C4'-P energy: -40.425 tors. eta vs tors. theta energy: -67.920 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: 9 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -779.113737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.113737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.113737 (E_RNA) where: Base-Base interactions energy: -526.298 where: short stacking energy: -226.482 Base-Backbone interact. energy: -1.869 local terms energy: -250.946899 where: bonds (distance) C4'-P energy: -49.944 bonds (distance) P-C4' energy: -47.407 flat angles C4'-P-C4' energy: -52.078 flat angles P-C4'-P energy: -42.040 tors. eta vs tors. theta energy: -59.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -770.618768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.618768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.618768 (E_RNA) where: Base-Base interactions energy: -502.542 where: short stacking energy: -213.795 Base-Backbone interact. energy: -0.892 local terms energy: -267.185142 where: bonds (distance) C4'-P energy: -56.016 bonds (distance) P-C4' energy: -52.954 flat angles C4'-P-C4' energy: -52.719 flat angles P-C4'-P energy: -43.366 tors. eta vs tors. theta energy: -62.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -786.932646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.932646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.932646 (E_RNA) where: Base-Base interactions energy: -529.112 where: short stacking energy: -235.055 Base-Backbone interact. energy: -0.731 local terms energy: -257.089568 where: bonds (distance) C4'-P energy: -47.245 bonds (distance) P-C4' energy: -57.426 flat angles C4'-P-C4' energy: -47.101 flat angles P-C4'-P energy: -43.765 tors. eta vs tors. theta energy: -61.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -679.132610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.132610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.132610 (E_RNA) where: Base-Base interactions energy: -458.116 where: short stacking energy: -194.435 Base-Backbone interact. energy: -0.780 local terms energy: -220.236872 where: bonds (distance) C4'-P energy: -36.553 bonds (distance) P-C4' energy: -51.694 flat angles C4'-P-C4' energy: -54.023 flat angles P-C4'-P energy: -22.765 tors. eta vs tors. theta energy: -55.203 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: 7, replica: 1 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -542.760221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.760221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.760221 (E_RNA) where: Base-Base interactions energy: -338.767 where: short stacking energy: -173.565 Base-Backbone interact. energy: -0.580 local terms energy: -203.413187 where: bonds (distance) C4'-P energy: -48.052 bonds (distance) P-C4' energy: -36.229 flat angles C4'-P-C4' energy: -47.741 flat angles P-C4'-P energy: -24.320 tors. eta vs tors. theta energy: -47.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -393.560571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.560571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.560571 (E_RNA) where: Base-Base interactions energy: -222.090 where: short stacking energy: -119.013 Base-Backbone interact. energy: -1.352 local terms energy: -170.118367 where: bonds (distance) C4'-P energy: -48.329 bonds (distance) P-C4' energy: -54.025 flat angles C4'-P-C4' energy: -35.268 flat angles P-C4'-P energy: -16.621 tors. eta vs tors. theta energy: -15.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -361.915333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.915333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.915333 (E_RNA) where: Base-Base interactions energy: -187.263 where: short stacking energy: -97.595 Base-Backbone interact. energy: -1.366 local terms energy: -173.285978 where: bonds (distance) C4'-P energy: -43.622 bonds (distance) P-C4' energy: -46.141 flat angles C4'-P-C4' energy: -39.624 flat angles P-C4'-P energy: -27.955 tors. eta vs tors. theta energy: -15.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -216.647160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.647160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.647160 (E_RNA) where: Base-Base interactions energy: -87.833 where: short stacking energy: -68.026 Base-Backbone interact. energy: 2.135 local terms energy: -130.949793 where: bonds (distance) C4'-P energy: -42.566 bonds (distance) P-C4' energy: -40.321 flat angles C4'-P-C4' energy: -31.131 flat angles P-C4'-P energy: -18.657 tors. eta vs tors. theta energy: 1.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -917.612202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.612202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.612202 (E_RNA) where: Base-Base interactions energy: -647.150 where: short stacking energy: -267.216 Base-Backbone interact. energy: -0.353 local terms energy: -270.109100 where: bonds (distance) C4'-P energy: -49.310 bonds (distance) P-C4' energy: -51.675 flat angles C4'-P-C4' energy: -56.982 flat angles P-C4'-P energy: -34.235 tors. eta vs tors. theta energy: -77.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -844.543360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.543360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.543360 (E_RNA) where: Base-Base interactions energy: -577.042 where: short stacking energy: -245.100 Base-Backbone interact. energy: -1.327 local terms energy: -266.174618 where: bonds (distance) C4'-P energy: -49.122 bonds (distance) P-C4' energy: -52.711 flat angles C4'-P-C4' energy: -51.946 flat angles P-C4'-P energy: -40.886 tors. eta vs tors. theta energy: -71.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -825.829399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.829399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.829399 (E_RNA) where: Base-Base interactions energy: -562.247 where: short stacking energy: -246.403 Base-Backbone interact. energy: -1.432 local terms energy: -262.150073 where: bonds (distance) C4'-P energy: -52.710 bonds (distance) P-C4' energy: -47.711 flat angles C4'-P-C4' energy: -52.413 flat angles P-C4'-P energy: -43.281 tors. eta vs tors. theta energy: -66.034 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: 10 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -798.080524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.080524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.080524 (E_RNA) where: Base-Base interactions energy: -548.402 where: short stacking energy: -249.465 Base-Backbone interact. energy: 1.695 local terms energy: -251.373982 where: bonds (distance) C4'-P energy: -47.012 bonds (distance) P-C4' energy: -51.045 flat angles C4'-P-C4' energy: -55.270 flat angles P-C4'-P energy: -35.549 tors. eta vs tors. theta energy: -62.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -769.795303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.795303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.795303 (E_RNA) where: Base-Base interactions energy: -507.745 where: short stacking energy: -227.830 Base-Backbone interact. energy: -2.155 local terms energy: -259.895462 where: bonds (distance) C4'-P energy: -52.157 bonds (distance) P-C4' energy: -52.055 flat angles C4'-P-C4' energy: -48.000 flat angles P-C4'-P energy: -36.169 tors. eta vs tors. theta energy: -71.514 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: 6 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -654.570814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.570814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.570814 (E_RNA) where: Base-Base interactions energy: -421.405 where: short stacking energy: -192.363 Base-Backbone interact. energy: 0.383 local terms energy: -233.548961 where: bonds (distance) C4'-P energy: -51.208 bonds (distance) P-C4' energy: -43.830 flat angles C4'-P-C4' energy: -46.529 flat angles P-C4'-P energy: -31.378 tors. eta vs tors. theta energy: -60.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -489.665132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.665132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.665132 (E_RNA) where: Base-Base interactions energy: -306.326 where: short stacking energy: -133.701 Base-Backbone interact. energy: -3.044 local terms energy: -180.295055 where: bonds (distance) C4'-P energy: -46.429 bonds (distance) P-C4' energy: -39.605 flat angles C4'-P-C4' energy: -34.153 flat angles P-C4'-P energy: -34.884 tors. eta vs tors. theta energy: -25.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -400.487095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.487095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.487095 (E_RNA) where: Base-Base interactions energy: -234.275 where: short stacking energy: -113.969 Base-Backbone interact. energy: -0.782 local terms energy: -165.430527 where: bonds (distance) C4'-P energy: -37.596 bonds (distance) P-C4' energy: -46.816 flat angles C4'-P-C4' energy: -38.961 flat angles P-C4'-P energy: -27.741 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: 9, replica: 7 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -373.515297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.515297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.515297 (E_RNA) where: Base-Base interactions energy: -207.755 where: short stacking energy: -121.386 Base-Backbone interact. energy: -1.213 local terms energy: -164.546842 where: bonds (distance) C4'-P energy: -46.749 bonds (distance) P-C4' energy: -44.334 flat angles C4'-P-C4' energy: -44.653 flat angles P-C4'-P energy: -17.591 tors. eta vs tors. theta energy: -11.218 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: 10, replica: 4 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -234.836923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.836923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.836923 (E_RNA) where: Base-Base interactions energy: -85.498 where: short stacking energy: -68.426 Base-Backbone interact. energy: 0.207 local terms energy: -149.545854 where: bonds (distance) C4'-P energy: -49.559 bonds (distance) P-C4' energy: -47.994 flat angles C4'-P-C4' energy: -36.851 flat angles P-C4'-P energy: -23.078 tors. eta vs tors. theta energy: 7.937 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: 3 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -923.533195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.533195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.533195 (E_RNA) where: Base-Base interactions energy: -656.248 where: short stacking energy: -268.363 Base-Backbone interact. energy: -3.498 local terms energy: -263.787417 where: bonds (distance) C4'-P energy: -48.704 bonds (distance) P-C4' energy: -43.128 flat angles C4'-P-C4' energy: -57.274 flat angles P-C4'-P energy: -34.256 tors. eta vs tors. theta energy: -80.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -864.178711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.178711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.178711 (E_RNA) where: Base-Base interactions energy: -596.740 where: short stacking energy: -257.660 Base-Backbone interact. energy: -0.194 local terms energy: -267.244765 where: bonds (distance) C4'-P energy: -54.888 bonds (distance) P-C4' energy: -50.275 flat angles C4'-P-C4' energy: -49.850 flat angles P-C4'-P energy: -36.709 tors. eta vs tors. theta energy: -75.522 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: 9 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -806.531538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.531538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.531538 (E_RNA) where: Base-Base interactions energy: -549.762 where: short stacking energy: -233.929 Base-Backbone interact. energy: -0.933 local terms energy: -255.836872 where: bonds (distance) C4'-P energy: -43.628 bonds (distance) P-C4' energy: -51.781 flat angles C4'-P-C4' energy: -49.212 flat angles P-C4'-P energy: -37.884 tors. eta vs tors. theta energy: -73.333 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: 10 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -789.011700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.011700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.011700 (E_RNA) where: Base-Base interactions energy: -538.632 where: short stacking energy: -244.907 Base-Backbone interact. energy: -0.715 local terms energy: -249.664511 where: bonds (distance) C4'-P energy: -49.353 bonds (distance) P-C4' energy: -41.137 flat angles C4'-P-C4' energy: -48.785 flat angles P-C4'-P energy: -42.092 tors. eta vs tors. theta energy: -68.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -737.121200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.121200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.121200 (E_RNA) where: Base-Base interactions energy: -497.988 where: short stacking energy: -217.907 Base-Backbone interact. energy: -2.028 local terms energy: -237.104717 where: bonds (distance) C4'-P energy: -42.617 bonds (distance) P-C4' energy: -43.924 flat angles C4'-P-C4' energy: -48.317 flat angles P-C4'-P energy: -35.301 tors. eta vs tors. theta energy: -66.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -660.913737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.913737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.913737 (E_RNA) where: Base-Base interactions energy: -433.029 where: short stacking energy: -199.281 Base-Backbone interact. energy: -0.346 local terms energy: -227.539201 where: bonds (distance) C4'-P energy: -33.509 bonds (distance) P-C4' energy: -50.399 flat angles C4'-P-C4' energy: -62.034 flat angles P-C4'-P energy: -32.790 tors. eta vs tors. theta energy: -48.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -427.938702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.938702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.938702 (E_RNA) where: Base-Base interactions energy: -240.994 where: short stacking energy: -129.674 Base-Backbone interact. energy: 4.129 local terms energy: -191.073630 where: bonds (distance) C4'-P energy: -48.673 bonds (distance) P-C4' energy: -47.475 flat angles C4'-P-C4' energy: -47.333 flat angles P-C4'-P energy: -23.184 tors. eta vs tors. theta energy: -24.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -432.692156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.692156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.692156 (E_RNA) where: Base-Base interactions energy: -257.383 where: short stacking energy: -140.745 Base-Backbone interact. energy: -0.908 local terms energy: -174.400765 where: bonds (distance) C4'-P energy: -45.091 bonds (distance) P-C4' energy: -41.937 flat angles C4'-P-C4' energy: -33.305 flat angles P-C4'-P energy: -22.935 tors. eta vs tors. theta energy: -31.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -374.485703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.485703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.485703 (E_RNA) where: Base-Base interactions energy: -214.152 where: short stacking energy: -103.185 Base-Backbone interact. energy: -0.666 local terms energy: -159.668235 where: bonds (distance) C4'-P energy: -38.069 bonds (distance) P-C4' energy: -53.106 flat angles C4'-P-C4' energy: -33.172 flat angles P-C4'-P energy: -24.380 tors. eta vs tors. theta energy: -10.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -297.068628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.068628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.068628 (E_RNA) where: Base-Base interactions energy: -141.372 where: short stacking energy: -87.066 Base-Backbone interact. energy: 1.514 local terms energy: -157.210783 where: bonds (distance) C4'-P energy: -39.557 bonds (distance) P-C4' energy: -40.439 flat angles C4'-P-C4' energy: -44.800 flat angles P-C4'-P energy: -24.961 tors. eta vs tors. theta energy: -7.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -920.726842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.726842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.726842 (E_RNA) where: Base-Base interactions energy: -647.371 where: short stacking energy: -263.494 Base-Backbone interact. energy: -1.015 local terms energy: -272.340040 where: bonds (distance) C4'-P energy: -48.584 bonds (distance) P-C4' energy: -50.993 flat angles C4'-P-C4' energy: -58.865 flat angles P-C4'-P energy: -40.114 tors. eta vs tors. theta energy: -73.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -887.029100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.029100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.029100 (E_RNA) where: Base-Base interactions energy: -621.605 where: short stacking energy: -257.893 Base-Backbone interact. energy: -2.232 local terms energy: -263.191729 where: bonds (distance) C4'-P energy: -53.358 bonds (distance) P-C4' energy: -49.770 flat angles C4'-P-C4' energy: -55.182 flat angles P-C4'-P energy: -31.861 tors. eta vs tors. theta energy: -73.021 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: 9 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -823.913424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.913424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.913424 (E_RNA) where: Base-Base interactions energy: -570.949 where: short stacking energy: -254.004 Base-Backbone interact. energy: -0.731 local terms energy: -252.233243 where: bonds (distance) C4'-P energy: -49.622 bonds (distance) P-C4' energy: -51.285 flat angles C4'-P-C4' energy: -53.562 flat angles P-C4'-P energy: -26.860 tors. eta vs tors. theta energy: -70.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -823.729973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.729973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.729973 (E_RNA) where: Base-Base interactions energy: -566.339 where: short stacking energy: -257.955 Base-Backbone interact. energy: -0.909 local terms energy: -256.481309 where: bonds (distance) C4'-P energy: -43.425 bonds (distance) P-C4' energy: -47.687 flat angles C4'-P-C4' energy: -54.379 flat angles P-C4'-P energy: -46.332 tors. eta vs tors. theta energy: -64.659 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: 5 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -714.977003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.977003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.977003 (E_RNA) where: Base-Base interactions energy: -464.334 where: short stacking energy: -214.635 Base-Backbone interact. energy: -1.278 local terms energy: -249.364636 where: bonds (distance) C4'-P energy: -49.246 bonds (distance) P-C4' energy: -52.736 flat angles C4'-P-C4' energy: -57.639 flat angles P-C4'-P energy: -32.156 tors. eta vs tors. theta energy: -57.587 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: 6 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -608.772909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.772909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.772909 (E_RNA) where: Base-Base interactions energy: -406.829 where: short stacking energy: -174.332 Base-Backbone interact. energy: -1.402 local terms energy: -200.542685 where: bonds (distance) C4'-P energy: -37.047 bonds (distance) P-C4' energy: -46.036 flat angles C4'-P-C4' energy: -53.400 flat angles P-C4'-P energy: -27.931 tors. eta vs tors. theta energy: -36.128 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: 2 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -418.886839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.886839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.886839 (E_RNA) where: Base-Base interactions energy: -249.826 where: short stacking energy: -125.975 Base-Backbone interact. energy: -1.533 local terms energy: -167.526960 where: bonds (distance) C4'-P energy: -49.683 bonds (distance) P-C4' energy: -50.855 flat angles C4'-P-C4' energy: -27.761 flat angles P-C4'-P energy: -24.797 tors. eta vs tors. theta energy: -14.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -383.017263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.017263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.017263 (E_RNA) where: Base-Base interactions energy: -196.372 where: short stacking energy: -94.092 Base-Backbone interact. energy: 1.309 local terms energy: -187.953786 where: bonds (distance) C4'-P energy: -50.786 bonds (distance) P-C4' energy: -50.178 flat angles C4'-P-C4' energy: -48.169 flat angles P-C4'-P energy: -24.632 tors. eta vs tors. theta energy: -14.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -385.755074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.755074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.755074 (E_RNA) where: Base-Base interactions energy: -234.741 where: short stacking energy: -123.844 Base-Backbone interact. energy: -1.364 local terms energy: -149.649804 where: bonds (distance) C4'-P energy: -48.303 bonds (distance) P-C4' energy: -41.178 flat angles C4'-P-C4' energy: -34.752 flat angles P-C4'-P energy: -15.780 tors. eta vs tors. theta energy: -9.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -306.507706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.507706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.507706 (E_RNA) where: Base-Base interactions energy: -157.769 where: short stacking energy: -104.927 Base-Backbone interact. energy: -1.012 local terms energy: -147.727151 where: bonds (distance) C4'-P energy: -36.404 bonds (distance) P-C4' energy: -36.887 flat angles C4'-P-C4' energy: -38.666 flat angles P-C4'-P energy: -24.716 tors. eta vs tors. theta energy: -11.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -915.139924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.139924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.139924 (E_RNA) where: Base-Base interactions energy: -633.677 where: short stacking energy: -266.598 Base-Backbone interact. energy: -0.463 local terms energy: -280.999531 where: bonds (distance) C4'-P energy: -45.042 bonds (distance) P-C4' energy: -57.503 flat angles C4'-P-C4' energy: -62.984 flat angles P-C4'-P energy: -38.477 tors. eta vs tors. theta energy: -76.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -866.928078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.928078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.928078 (E_RNA) where: Base-Base interactions energy: -580.778 where: short stacking energy: -253.535 Base-Backbone interact. energy: -2.674 local terms energy: -283.475381 where: bonds (distance) C4'-P energy: -46.443 bonds (distance) P-C4' energy: -54.378 flat angles C4'-P-C4' energy: -60.317 flat angles P-C4'-P energy: -41.530 tors. eta vs tors. theta energy: -80.807 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: 10 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -831.092540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.092540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.092540 (E_RNA) where: Base-Base interactions energy: -565.222 where: short stacking energy: -258.542 Base-Backbone interact. energy: -0.474 local terms energy: -265.396902 where: bonds (distance) C4'-P energy: -49.106 bonds (distance) P-C4' energy: -53.292 flat angles C4'-P-C4' energy: -53.552 flat angles P-C4'-P energy: -34.232 tors. eta vs tors. theta energy: -75.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -783.184355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.184355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.184355 (E_RNA) where: Base-Base interactions energy: -531.146 where: short stacking energy: -224.238 Base-Backbone interact. energy: 1.776 local terms energy: -253.813972 where: bonds (distance) C4'-P energy: -45.834 bonds (distance) P-C4' energy: -47.168 flat angles C4'-P-C4' energy: -55.595 flat angles P-C4'-P energy: -41.055 tors. eta vs tors. theta energy: -64.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -737.692544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.692544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.692544 (E_RNA) where: Base-Base interactions energy: -497.515 where: short stacking energy: -233.592 Base-Backbone interact. energy: 3.981 local terms energy: -244.158248 where: bonds (distance) C4'-P energy: -49.801 bonds (distance) P-C4' energy: -43.063 flat angles C4'-P-C4' energy: -51.808 flat angles P-C4'-P energy: -33.809 tors. eta vs tors. theta energy: -65.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -625.251994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.251994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.251994 (E_RNA) where: Base-Base interactions energy: -415.109 where: short stacking energy: -178.844 Base-Backbone interact. energy: 1.285 local terms energy: -211.427530 where: bonds (distance) C4'-P energy: -46.193 bonds (distance) P-C4' energy: -51.182 flat angles C4'-P-C4' energy: -46.286 flat angles P-C4'-P energy: -27.129 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: 7, replica: 7 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -427.878553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.878553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.878553 (E_RNA) where: Base-Base interactions energy: -230.569 where: short stacking energy: -140.830 Base-Backbone interact. energy: -1.553 local terms energy: -195.755942 where: bonds (distance) C4'-P energy: -37.315 bonds (distance) P-C4' energy: -47.152 flat angles C4'-P-C4' energy: -47.506 flat angles P-C4'-P energy: -29.563 tors. eta vs tors. theta energy: -34.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -376.829138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.829138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.829138 (E_RNA) where: Base-Base interactions energy: -210.982 where: short stacking energy: -110.855 Base-Backbone interact. energy: -0.233 local terms energy: -165.614113 where: bonds (distance) C4'-P energy: -39.543 bonds (distance) P-C4' energy: -44.683 flat angles C4'-P-C4' energy: -42.831 flat angles P-C4'-P energy: -24.673 tors. eta vs tors. theta energy: -13.883 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: 4 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -307.508732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.508732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.508732 (E_RNA) where: Base-Base interactions energy: -145.344 where: short stacking energy: -97.881 Base-Backbone interact. energy: -0.940 local terms energy: -161.224707 where: bonds (distance) C4'-P energy: -39.683 bonds (distance) P-C4' energy: -41.638 flat angles C4'-P-C4' energy: -34.482 flat angles P-C4'-P energy: -33.268 tors. eta vs tors. theta energy: -12.154 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: 10, replica: 1 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -365.528197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.528197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.528197 (E_RNA) where: Base-Base interactions energy: -211.818 where: short stacking energy: -120.764 Base-Backbone interact. energy: -1.391 local terms energy: -152.318688 where: bonds (distance) C4'-P energy: -35.388 bonds (distance) P-C4' energy: -42.280 flat angles C4'-P-C4' energy: -37.502 flat angles P-C4'-P energy: -21.194 tors. eta vs tors. theta energy: -15.955 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: 1, replica: 3 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -913.091292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.091292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.091292 (E_RNA) where: Base-Base interactions energy: -644.265 where: short stacking energy: -270.945 Base-Backbone interact. energy: -2.192 local terms energy: -266.634498 where: bonds (distance) C4'-P energy: -50.182 bonds (distance) P-C4' energy: -47.759 flat angles C4'-P-C4' energy: -60.630 flat angles P-C4'-P energy: -33.897 tors. eta vs tors. theta energy: -74.166 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: 8 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -866.466812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.466812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.466812 (E_RNA) where: Base-Base interactions energy: -596.119 where: short stacking energy: -253.216 Base-Backbone interact. energy: -0.477 local terms energy: -269.870441 where: bonds (distance) C4'-P energy: -48.923 bonds (distance) P-C4' energy: -54.453 flat angles C4'-P-C4' energy: -56.784 flat angles P-C4'-P energy: -34.123 tors. eta vs tors. theta energy: -75.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -819.662459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.662459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.662459 (E_RNA) where: Base-Base interactions energy: -557.155 where: short stacking energy: -246.271 Base-Backbone interact. energy: -1.404 local terms energy: -261.103130 where: bonds (distance) C4'-P energy: -57.922 bonds (distance) P-C4' energy: -48.827 flat angles C4'-P-C4' energy: -57.119 flat angles P-C4'-P energy: -27.568 tors. eta vs tors. theta energy: -69.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -801.505983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.505983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.505983 (E_RNA) where: Base-Base interactions energy: -551.442 where: short stacking energy: -244.365 Base-Backbone interact. energy: -0.640 local terms energy: -249.424318 where: bonds (distance) C4'-P energy: -57.297 bonds (distance) P-C4' energy: -41.738 flat angles C4'-P-C4' energy: -50.099 flat angles P-C4'-P energy: -30.680 tors. eta vs tors. theta energy: -69.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -670.011643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.011643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.011643 (E_RNA) where: Base-Base interactions energy: -442.996 where: short stacking energy: -192.264 Base-Backbone interact. energy: -1.399 local terms energy: -225.616481 where: bonds (distance) C4'-P energy: -55.488 bonds (distance) P-C4' energy: -44.539 flat angles C4'-P-C4' energy: -49.844 flat angles P-C4'-P energy: -32.226 tors. eta vs tors. theta energy: -43.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -645.193883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.193883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.193883 (E_RNA) where: Base-Base interactions energy: -416.094 where: short stacking energy: -183.268 Base-Backbone interact. energy: 0.217 local terms energy: -229.316442 where: bonds (distance) C4'-P energy: -36.197 bonds (distance) P-C4' energy: -52.594 flat angles C4'-P-C4' energy: -51.699 flat angles P-C4'-P energy: -40.798 tors. eta vs tors. theta energy: -48.028 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: 363 Temperature: 1.200000 Total energy: -412.945575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.945575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.945575 (E_RNA) where: Base-Base interactions energy: -224.036 where: short stacking energy: -106.703 Base-Backbone interact. energy: -0.754 local terms energy: -188.155656 where: bonds (distance) C4'-P energy: -49.547 bonds (distance) P-C4' energy: -50.733 flat angles C4'-P-C4' energy: -42.927 flat angles P-C4'-P energy: -30.534 tors. eta vs tors. theta energy: -14.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -409.735910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.735910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.735910 (E_RNA) where: Base-Base interactions energy: -233.788 where: short stacking energy: -121.779 Base-Backbone interact. energy: -1.648 local terms energy: -174.299842 where: bonds (distance) C4'-P energy: -44.252 bonds (distance) P-C4' energy: -50.534 flat angles C4'-P-C4' energy: -37.835 flat angles P-C4'-P energy: -28.369 tors. eta vs tors. theta energy: -13.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -322.694668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.694668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.694668 (E_RNA) where: Base-Base interactions energy: -163.588 where: short stacking energy: -88.889 Base-Backbone interact. energy: -1.136 local terms energy: -157.971240 where: bonds (distance) C4'-P energy: -50.882 bonds (distance) P-C4' energy: -43.024 flat angles C4'-P-C4' energy: -30.963 flat angles P-C4'-P energy: -33.664 tors. eta vs tors. theta energy: 0.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -399.515293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.515293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.515293 (E_RNA) where: Base-Base interactions energy: -243.408 where: short stacking energy: -130.418 Base-Backbone interact. energy: 0.889 local terms energy: -156.996475 where: bonds (distance) C4'-P energy: -37.514 bonds (distance) P-C4' energy: -36.554 flat angles C4'-P-C4' energy: -46.371 flat angles P-C4'-P energy: -23.486 tors. eta vs tors. theta energy: -13.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -906.701030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.701030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.701030 (E_RNA) where: Base-Base interactions energy: -619.955 where: short stacking energy: -261.953 Base-Backbone interact. energy: -0.515 local terms energy: -286.231259 where: bonds (distance) C4'-P energy: -57.704 bonds (distance) P-C4' energy: -49.455 flat angles C4'-P-C4' energy: -60.164 flat angles P-C4'-P energy: -43.346 tors. eta vs tors. theta energy: -75.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -865.248349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.248349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.248349 (E_RNA) where: Base-Base interactions energy: -587.319 where: short stacking energy: -268.998 Base-Backbone interact. energy: -1.429 local terms energy: -276.500294 where: bonds (distance) C4'-P energy: -51.384 bonds (distance) P-C4' energy: -49.494 flat angles C4'-P-C4' energy: -58.800 flat angles P-C4'-P energy: -39.455 tors. eta vs tors. theta energy: -77.367 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: 3, replica: 10 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -838.010208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.010208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.010208 (E_RNA) where: Base-Base interactions energy: -569.541 where: short stacking energy: -255.821 Base-Backbone interact. energy: -0.450 local terms energy: -268.018602 where: bonds (distance) C4'-P energy: -44.994 bonds (distance) P-C4' energy: -46.558 flat angles C4'-P-C4' energy: -59.841 flat angles P-C4'-P energy: -43.148 tors. eta vs tors. theta energy: -73.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -814.891974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.891974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.891974 (E_RNA) where: Base-Base interactions energy: -557.101 where: short stacking energy: -256.894 Base-Backbone interact. energy: -1.444 local terms energy: -256.347246 where: bonds (distance) C4'-P energy: -45.124 bonds (distance) P-C4' energy: -50.528 flat angles C4'-P-C4' energy: -51.813 flat angles P-C4'-P energy: -38.082 tors. eta vs tors. theta energy: -70.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -695.081066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.081066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.081066 (E_RNA) where: Base-Base interactions energy: -465.907 where: short stacking energy: -213.483 Base-Backbone interact. energy: -1.788 local terms energy: -227.386385 where: bonds (distance) C4'-P energy: -46.969 bonds (distance) P-C4' energy: -42.981 flat angles C4'-P-C4' energy: -48.294 flat angles P-C4'-P energy: -29.161 tors. eta vs tors. theta energy: -59.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -659.501600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.501600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.501600 (E_RNA) where: Base-Base interactions energy: -431.962 where: short stacking energy: -197.625 Base-Backbone interact. energy: 0.427 local terms energy: -227.965867 where: bonds (distance) C4'-P energy: -44.491 bonds (distance) P-C4' energy: -50.949 flat angles C4'-P-C4' energy: -52.059 flat angles P-C4'-P energy: -24.483 tors. eta vs tors. theta energy: -55.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -448.427596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.427596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.427596 (E_RNA) where: Base-Base interactions energy: -260.024 where: short stacking energy: -111.316 Base-Backbone interact. energy: 2.050 local terms energy: -190.453517 where: bonds (distance) C4'-P energy: -43.363 bonds (distance) P-C4' energy: -50.237 flat angles C4'-P-C4' energy: -47.199 flat angles P-C4'-P energy: -30.510 tors. eta vs tors. theta energy: -19.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -398.085052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.085052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.085052 (E_RNA) where: Base-Base interactions energy: -237.923 where: short stacking energy: -128.389 Base-Backbone interact. energy: -0.960 local terms energy: -159.201509 where: bonds (distance) C4'-P energy: -40.567 bonds (distance) P-C4' energy: -38.105 flat angles C4'-P-C4' energy: -35.422 flat angles P-C4'-P energy: -25.891 tors. eta vs tors. theta energy: -19.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -320.856271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.856271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.856271 (E_RNA) where: Base-Base interactions energy: -161.491 where: short stacking energy: -87.470 Base-Backbone interact. energy: -0.172 local terms energy: -159.193151 where: bonds (distance) C4'-P energy: -35.737 bonds (distance) P-C4' energy: -56.127 flat angles C4'-P-C4' energy: -35.480 flat angles P-C4'-P energy: -20.337 tors. eta vs tors. theta energy: -11.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -332.075825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.075825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.075825 (E_RNA) where: Base-Base interactions energy: -182.075 where: short stacking energy: -81.408 Base-Backbone interact. energy: -0.386 local terms energy: -149.614714 where: bonds (distance) C4'-P energy: -35.929 bonds (distance) P-C4' energy: -43.384 flat angles C4'-P-C4' energy: -42.306 flat angles P-C4'-P energy: -23.173 tors. eta vs tors. theta energy: -4.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -898.212178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.212178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.212178 (E_RNA) where: Base-Base interactions energy: -635.465 where: short stacking energy: -269.095 Base-Backbone interact. energy: -2.296 local terms energy: -260.451527 where: bonds (distance) C4'-P energy: -45.667 bonds (distance) P-C4' energy: -52.093 flat angles C4'-P-C4' energy: -55.094 flat angles P-C4'-P energy: -39.781 tors. eta vs tors. theta energy: -67.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -877.053618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.053618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.053618 (E_RNA) where: Base-Base interactions energy: -602.923 where: short stacking energy: -263.739 Base-Backbone interact. energy: -2.055 local terms energy: -272.075296 where: bonds (distance) C4'-P energy: -51.639 bonds (distance) P-C4' energy: -47.769 flat angles C4'-P-C4' energy: -59.376 flat angles P-C4'-P energy: -39.688 tors. eta vs tors. theta energy: -73.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -817.194805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.194805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.194805 (E_RNA) where: Base-Base interactions energy: -552.697 where: short stacking energy: -253.198 Base-Backbone interact. energy: -0.958 local terms energy: -263.540691 where: bonds (distance) C4'-P energy: -46.622 bonds (distance) P-C4' energy: -58.458 flat angles C4'-P-C4' energy: -56.235 flat angles P-C4'-P energy: -30.954 tors. eta vs tors. theta energy: -71.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -825.231355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.231355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.231355 (E_RNA) where: Base-Base interactions energy: -555.419 where: short stacking energy: -252.069 Base-Backbone interact. energy: -0.769 local terms energy: -269.042896 where: bonds (distance) C4'-P energy: -52.971 bonds (distance) P-C4' energy: -53.083 flat angles C4'-P-C4' energy: -57.457 flat angles P-C4'-P energy: -35.983 tors. eta vs tors. theta energy: -69.549 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: 5 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -699.299991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.299991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.299991 (E_RNA) where: Base-Base interactions energy: -467.989 where: short stacking energy: -221.312 Base-Backbone interact. energy: -0.208 local terms energy: -231.102882 where: bonds (distance) C4'-P energy: -36.488 bonds (distance) P-C4' energy: -51.359 flat angles C4'-P-C4' energy: -50.751 flat angles P-C4'-P energy: -33.973 tors. eta vs tors. theta energy: -58.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -640.273000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.273000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.273000 (E_RNA) where: Base-Base interactions energy: -422.290 where: short stacking energy: -180.013 Base-Backbone interact. energy: 0.326 local terms energy: -218.309285 where: bonds (distance) C4'-P energy: -48.162 bonds (distance) P-C4' energy: -45.611 flat angles C4'-P-C4' energy: -40.947 flat angles P-C4'-P energy: -32.142 tors. eta vs tors. theta energy: -51.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -416.745727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.745727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.745727 (E_RNA) where: Base-Base interactions energy: -224.005 where: short stacking energy: -119.739 Base-Backbone interact. energy: 1.503 local terms energy: -194.244240 where: bonds (distance) C4'-P energy: -41.096 bonds (distance) P-C4' energy: -53.733 flat angles C4'-P-C4' energy: -47.162 flat angles P-C4'-P energy: -23.180 tors. eta vs tors. theta energy: -29.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -376.327822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.327822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.327822 (E_RNA) where: Base-Base interactions energy: -187.936 where: short stacking energy: -102.483 Base-Backbone interact. energy: 0.601 local terms energy: -188.992871 where: bonds (distance) C4'-P energy: -49.496 bonds (distance) P-C4' energy: -48.090 flat angles C4'-P-C4' energy: -45.757 flat angles P-C4'-P energy: -27.361 tors. eta vs tors. theta energy: -18.288 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: 4 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -304.723975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.723975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.723975 (E_RNA) where: Base-Base interactions energy: -155.485 where: short stacking energy: -74.609 Base-Backbone interact. energy: -0.887 local terms energy: -148.352296 where: bonds (distance) C4'-P energy: -33.541 bonds (distance) P-C4' energy: -50.590 flat angles C4'-P-C4' energy: -35.732 flat angles P-C4'-P energy: -33.993 tors. eta vs tors. theta energy: 5.504 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: 365 Temperature: 1.350000 Total energy: -353.760978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.760978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.760978 (E_RNA) where: Base-Base interactions energy: -172.539 where: short stacking energy: -96.090 Base-Backbone interact. energy: -0.163 local terms energy: -181.059450 where: bonds (distance) C4'-P energy: -36.329 bonds (distance) P-C4' energy: -47.391 flat angles C4'-P-C4' energy: -45.560 flat angles P-C4'-P energy: -31.939 tors. eta vs tors. theta energy: -19.840 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: 3 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -924.414978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.414978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.414978 (E_RNA) where: Base-Base interactions energy: -657.671 where: short stacking energy: -270.130 Base-Backbone interact. energy: -1.483 local terms energy: -265.260802 where: bonds (distance) C4'-P energy: -53.026 bonds (distance) P-C4' energy: -42.060 flat angles C4'-P-C4' energy: -58.339 flat angles P-C4'-P energy: -38.460 tors. eta vs tors. theta energy: -73.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -870.738588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.738588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.738588 (E_RNA) where: Base-Base interactions energy: -590.988 where: short stacking energy: -265.036 Base-Backbone interact. energy: 0.374 local terms energy: -280.124369 where: bonds (distance) C4'-P energy: -50.132 bonds (distance) P-C4' energy: -57.835 flat angles C4'-P-C4' energy: -53.146 flat angles P-C4'-P energy: -40.830 tors. eta vs tors. theta energy: -78.182 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: 10 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -820.650429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.650429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.650429 (E_RNA) where: Base-Base interactions energy: -570.596 where: short stacking energy: -257.181 Base-Backbone interact. energy: -1.650 local terms energy: -248.404694 where: bonds (distance) C4'-P energy: -48.828 bonds (distance) P-C4' energy: -51.678 flat angles C4'-P-C4' energy: -52.087 flat angles P-C4'-P energy: -27.834 tors. eta vs tors. theta energy: -67.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -812.892093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.892093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.892093 (E_RNA) where: Base-Base interactions energy: -555.531 where: short stacking energy: -250.222 Base-Backbone interact. energy: -0.511 local terms energy: -256.850252 where: bonds (distance) C4'-P energy: -41.314 bonds (distance) P-C4' energy: -45.204 flat angles C4'-P-C4' energy: -51.274 flat angles P-C4'-P energy: -38.455 tors. eta vs tors. theta energy: -80.604 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: 6 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -714.587321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.587321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.587321 (E_RNA) where: Base-Base interactions energy: -472.266 where: short stacking energy: -206.628 Base-Backbone interact. energy: -2.247 local terms energy: -240.074464 where: bonds (distance) C4'-P energy: -48.443 bonds (distance) P-C4' energy: -51.211 flat angles C4'-P-C4' energy: -45.439 flat angles P-C4'-P energy: -31.427 tors. eta vs tors. theta energy: -63.554 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: 5 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -679.461594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.461594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.461594 (E_RNA) where: Base-Base interactions energy: -448.634 where: short stacking energy: -201.937 Base-Backbone interact. energy: 0.043 local terms energy: -230.870092 where: bonds (distance) C4'-P energy: -46.838 bonds (distance) P-C4' energy: -49.381 flat angles C4'-P-C4' energy: -43.666 flat angles P-C4'-P energy: -33.180 tors. eta vs tors. theta energy: -57.805 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: 2 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -453.758060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.758060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.758060 (E_RNA) where: Base-Base interactions energy: -270.039 where: short stacking energy: -128.013 Base-Backbone interact. energy: -0.400 local terms energy: -183.318998 where: bonds (distance) C4'-P energy: -38.145 bonds (distance) P-C4' energy: -48.503 flat angles C4'-P-C4' energy: -48.080 flat angles P-C4'-P energy: -28.130 tors. eta vs tors. theta energy: -20.461 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: 7 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -398.615398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.615398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.615398 (E_RNA) where: Base-Base interactions energy: -219.282 where: short stacking energy: -103.923 Base-Backbone interact. energy: -0.524 local terms energy: -178.808890 where: bonds (distance) C4'-P energy: -48.345 bonds (distance) P-C4' energy: -42.057 flat angles C4'-P-C4' energy: -44.375 flat angles P-C4'-P energy: -28.021 tors. eta vs tors. theta energy: -16.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -339.486809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.486809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.486809 (E_RNA) where: Base-Base interactions energy: -188.600 where: short stacking energy: -112.697 Base-Backbone interact. energy: -2.088 local terms energy: -148.799497 where: bonds (distance) C4'-P energy: -38.745 bonds (distance) P-C4' energy: -30.186 flat angles C4'-P-C4' energy: -35.042 flat angles P-C4'-P energy: -33.293 tors. eta vs tors. theta energy: -11.534 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: 4 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -326.008207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.008207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.008207 (E_RNA) where: Base-Base interactions energy: -189.262 where: short stacking energy: -94.339 Base-Backbone interact. energy: 1.112 local terms energy: -137.858488 where: bonds (distance) C4'-P energy: -38.147 bonds (distance) P-C4' energy: -39.093 flat angles C4'-P-C4' energy: -31.457 flat angles P-C4'-P energy: -26.080 tors. eta vs tors. theta energy: -3.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -913.400941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.400941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.400941 (E_RNA) where: Base-Base interactions energy: -639.997 where: short stacking energy: -259.424 Base-Backbone interact. energy: -0.984 local terms energy: -272.419317 where: bonds (distance) C4'-P energy: -48.352 bonds (distance) P-C4' energy: -53.916 flat angles C4'-P-C4' energy: -60.255 flat angles P-C4'-P energy: -38.067 tors. eta vs tors. theta energy: -71.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -837.106005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.106005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.106005 (E_RNA) where: Base-Base interactions energy: -564.099 where: short stacking energy: -266.194 Base-Backbone interact. energy: 0.355 local terms energy: -273.362126 where: bonds (distance) C4'-P energy: -53.386 bonds (distance) P-C4' energy: -43.804 flat angles C4'-P-C4' energy: -55.413 flat angles P-C4'-P energy: -43.330 tors. eta vs tors. theta energy: -77.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -846.901062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.901062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.901062 (E_RNA) where: Base-Base interactions energy: -569.142 where: short stacking energy: -249.672 Base-Backbone interact. energy: -0.536 local terms energy: -277.223557 where: bonds (distance) C4'-P energy: -49.569 bonds (distance) P-C4' energy: -55.520 flat angles C4'-P-C4' energy: -59.854 flat angles P-C4'-P energy: -37.467 tors. eta vs tors. theta energy: -74.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -807.785087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.785087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.785087 (E_RNA) where: Base-Base interactions energy: -541.193 where: short stacking energy: -243.360 Base-Backbone interact. energy: 0.807 local terms energy: -267.399202 where: bonds (distance) C4'-P energy: -48.569 bonds (distance) P-C4' energy: -48.712 flat angles C4'-P-C4' energy: -57.722 flat angles P-C4'-P energy: -38.345 tors. eta vs tors. theta energy: -74.051 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: 6 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -720.378802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.378802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.378802 (E_RNA) where: Base-Base interactions energy: -472.497 where: short stacking energy: -213.887 Base-Backbone interact. energy: -1.312 local terms energy: -246.570048 where: bonds (distance) C4'-P energy: -45.037 bonds (distance) P-C4' energy: -50.742 flat angles C4'-P-C4' energy: -51.999 flat angles P-C4'-P energy: -37.494 tors. eta vs tors. theta energy: -61.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -664.830620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.830620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.830620 (E_RNA) where: Base-Base interactions energy: -441.614 where: short stacking energy: -191.702 Base-Backbone interact. energy: -0.312 local terms energy: -222.904870 where: bonds (distance) C4'-P energy: -41.439 bonds (distance) P-C4' energy: -45.660 flat angles C4'-P-C4' energy: -52.662 flat angles P-C4'-P energy: -41.820 tors. eta vs tors. theta energy: -41.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -487.865812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.865812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.865812 (E_RNA) where: Base-Base interactions energy: -280.330 where: short stacking energy: -128.011 Base-Backbone interact. energy: -0.572 local terms energy: -206.963683 where: bonds (distance) C4'-P energy: -41.373 bonds (distance) P-C4' energy: -49.535 flat angles C4'-P-C4' energy: -49.579 flat angles P-C4'-P energy: -39.492 tors. eta vs tors. theta energy: -26.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -404.560129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.560129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.560129 (E_RNA) where: Base-Base interactions energy: -216.966 where: short stacking energy: -102.915 Base-Backbone interact. energy: -2.513 local terms energy: -185.081312 where: bonds (distance) C4'-P energy: -52.320 bonds (distance) P-C4' energy: -36.746 flat angles C4'-P-C4' energy: -50.092 flat angles P-C4'-P energy: -29.545 tors. eta vs tors. theta energy: -16.379 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: 1 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -342.462725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.462725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.462725 (E_RNA) where: Base-Base interactions energy: -193.331 where: short stacking energy: -86.702 Base-Backbone interact. energy: -1.759 local terms energy: -147.372454 where: bonds (distance) C4'-P energy: -43.491 bonds (distance) P-C4' energy: -45.121 flat angles C4'-P-C4' energy: -30.841 flat angles P-C4'-P energy: -29.188 tors. eta vs tors. theta energy: 1.269 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: 4 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -340.280245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.280245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.280245 (E_RNA) where: Base-Base interactions energy: -194.048 where: short stacking energy: -88.281 Base-Backbone interact. energy: -1.176 local terms energy: -145.056066 where: bonds (distance) C4'-P energy: -40.200 bonds (distance) P-C4' energy: -49.701 flat angles C4'-P-C4' energy: -38.158 flat angles P-C4'-P energy: -19.559 tors. eta vs tors. theta energy: 2.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -915.243208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.243208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.243208 (E_RNA) where: Base-Base interactions energy: -643.376 where: short stacking energy: -257.415 Base-Backbone interact. energy: -1.431 local terms energy: -270.436546 where: bonds (distance) C4'-P energy: -43.626 bonds (distance) P-C4' energy: -55.931 flat angles C4'-P-C4' energy: -59.554 flat angles P-C4'-P energy: -41.818 tors. eta vs tors. theta energy: -69.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -819.311555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.311555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.311555 (E_RNA) where: Base-Base interactions energy: -557.406 where: short stacking energy: -243.828 Base-Backbone interact. energy: -1.599 local terms energy: -260.306526 where: bonds (distance) C4'-P energy: -42.249 bonds (distance) P-C4' energy: -47.724 flat angles C4'-P-C4' energy: -59.713 flat angles P-C4'-P energy: -49.179 tors. eta vs tors. theta energy: -61.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -872.689131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.689131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.689131 (E_RNA) where: Base-Base interactions energy: -598.342 where: short stacking energy: -268.980 Base-Backbone interact. energy: -2.352 local terms energy: -271.995328 where: bonds (distance) C4'-P energy: -41.607 bonds (distance) P-C4' energy: -53.051 flat angles C4'-P-C4' energy: -58.501 flat angles P-C4'-P energy: -39.018 tors. eta vs tors. theta energy: -79.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -788.572164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.572164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.572164 (E_RNA) where: Base-Base interactions energy: -532.488 where: short stacking energy: -246.935 Base-Backbone interact. energy: 0.164 local terms energy: -256.248635 where: bonds (distance) C4'-P energy: -54.680 bonds (distance) P-C4' energy: -44.422 flat angles C4'-P-C4' energy: -57.020 flat angles P-C4'-P energy: -26.384 tors. eta vs tors. theta energy: -73.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -719.056494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.056494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.056494 (E_RNA) where: Base-Base interactions energy: -486.439 where: short stacking energy: -207.361 Base-Backbone interact. energy: -0.488 local terms energy: -232.128832 where: bonds (distance) C4'-P energy: -38.292 bonds (distance) P-C4' energy: -47.733 flat angles C4'-P-C4' energy: -52.348 flat angles P-C4'-P energy: -30.887 tors. eta vs tors. theta energy: -62.869 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: 5 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -665.088659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.088659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.088659 (E_RNA) where: Base-Base interactions energy: -446.001 where: short stacking energy: -214.780 Base-Backbone interact. energy: 0.198 local terms energy: -219.285492 where: bonds (distance) C4'-P energy: -36.870 bonds (distance) P-C4' energy: -47.869 flat angles C4'-P-C4' energy: -46.828 flat angles P-C4'-P energy: -31.963 tors. eta vs tors. theta energy: -55.755 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: 2 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -506.482473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.482473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.482473 (E_RNA) where: Base-Base interactions energy: -325.238 where: short stacking energy: -134.739 Base-Backbone interact. energy: -0.445 local terms energy: -180.799028 where: bonds (distance) C4'-P energy: -33.707 bonds (distance) P-C4' energy: -49.052 flat angles C4'-P-C4' energy: -41.749 flat angles P-C4'-P energy: -29.239 tors. eta vs tors. theta energy: -27.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -397.592018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.592018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.592018 (E_RNA) where: Base-Base interactions energy: -228.337 where: short stacking energy: -110.715 Base-Backbone interact. energy: -0.793 local terms energy: -168.462324 where: bonds (distance) C4'-P energy: -40.785 bonds (distance) P-C4' energy: -48.009 flat angles C4'-P-C4' energy: -41.429 flat angles P-C4'-P energy: -27.221 tors. eta vs tors. theta energy: -11.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -348.004901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.004901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.004901 (E_RNA) where: Base-Base interactions energy: -179.578 where: short stacking energy: -93.960 Base-Backbone interact. energy: -0.402 local terms energy: -168.025615 where: bonds (distance) C4'-P energy: -38.087 bonds (distance) P-C4' energy: -43.812 flat angles C4'-P-C4' energy: -46.586 flat angles P-C4'-P energy: -31.285 tors. eta vs tors. theta energy: -8.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -316.611500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.611500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.611500 (E_RNA) where: Base-Base interactions energy: -167.524 where: short stacking energy: -93.498 Base-Backbone interact. energy: -0.426 local terms energy: -148.661284 where: bonds (distance) C4'-P energy: -31.074 bonds (distance) P-C4' energy: -49.787 flat angles C4'-P-C4' energy: -33.080 flat angles P-C4'-P energy: -32.092 tors. eta vs tors. theta energy: -2.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -918.587272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.587272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.587272 (E_RNA) where: Base-Base interactions energy: -645.304 where: short stacking energy: -260.262 Base-Backbone interact. energy: -0.042 local terms energy: -273.241251 where: bonds (distance) C4'-P energy: -53.805 bonds (distance) P-C4' energy: -56.149 flat angles C4'-P-C4' energy: -54.842 flat angles P-C4'-P energy: -39.163 tors. eta vs tors. theta energy: -69.282 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: 369 Temperature: 0.950000 Total energy: -855.885037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.885037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.885037 (E_RNA) where: Base-Base interactions energy: -587.094 where: short stacking energy: -252.710 Base-Backbone interact. energy: -0.472 local terms energy: -268.319247 where: bonds (distance) C4'-P energy: -42.254 bonds (distance) P-C4' energy: -51.514 flat angles C4'-P-C4' energy: -61.050 flat angles P-C4'-P energy: -43.400 tors. eta vs tors. theta energy: -70.101 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: 10 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -818.605757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.605757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.605757 (E_RNA) where: Base-Base interactions energy: -535.416 where: short stacking energy: -245.872 Base-Backbone interact. energy: 0.322 local terms energy: -283.511312 where: bonds (distance) C4'-P energy: -51.328 bonds (distance) P-C4' energy: -57.640 flat angles C4'-P-C4' energy: -56.328 flat angles P-C4'-P energy: -44.970 tors. eta vs tors. theta energy: -73.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -808.610232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.610232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.610232 (E_RNA) where: Base-Base interactions energy: -563.916 where: short stacking energy: -239.303 Base-Backbone interact. energy: -0.224 local terms energy: -244.470065 where: bonds (distance) C4'-P energy: -33.744 bonds (distance) P-C4' energy: -42.102 flat angles C4'-P-C4' energy: -56.642 flat angles P-C4'-P energy: -41.273 tors. eta vs tors. theta energy: -70.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -717.019026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.019026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.019026 (E_RNA) where: Base-Base interactions energy: -475.312 where: short stacking energy: -218.680 Base-Backbone interact. energy: 0.031 local terms energy: -241.737992 where: bonds (distance) C4'-P energy: -44.665 bonds (distance) P-C4' energy: -50.257 flat angles C4'-P-C4' energy: -52.791 flat angles P-C4'-P energy: -31.413 tors. eta vs tors. theta energy: -62.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -652.005401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.005401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.005401 (E_RNA) where: Base-Base interactions energy: -429.503 where: short stacking energy: -190.370 Base-Backbone interact. energy: -1.874 local terms energy: -220.628614 where: bonds (distance) C4'-P energy: -35.150 bonds (distance) P-C4' energy: -45.268 flat angles C4'-P-C4' energy: -52.972 flat angles P-C4'-P energy: -30.622 tors. eta vs tors. theta energy: -56.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -532.402241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.402241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.402241 (E_RNA) where: Base-Base interactions energy: -332.982 where: short stacking energy: -151.122 Base-Backbone interact. energy: -0.335 local terms energy: -199.085615 where: bonds (distance) C4'-P energy: -42.288 bonds (distance) P-C4' energy: -50.349 flat angles C4'-P-C4' energy: -39.642 flat angles P-C4'-P energy: -31.879 tors. eta vs tors. theta energy: -34.928 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: 7 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -380.822149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.822149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.822149 (E_RNA) where: Base-Base interactions energy: -216.978 where: short stacking energy: -116.795 Base-Backbone interact. energy: 0.327 local terms energy: -164.171460 where: bonds (distance) C4'-P energy: -41.921 bonds (distance) P-C4' energy: -38.414 flat angles C4'-P-C4' energy: -41.201 flat angles P-C4'-P energy: -23.679 tors. eta vs tors. theta energy: -18.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -319.135884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.135884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.135884 (E_RNA) where: Base-Base interactions energy: -169.051 where: short stacking energy: -87.612 Base-Backbone interact. energy: -0.604 local terms energy: -149.481497 where: bonds (distance) C4'-P energy: -46.034 bonds (distance) P-C4' energy: -49.230 flat angles C4'-P-C4' energy: -35.681 flat angles P-C4'-P energy: -21.380 tors. eta vs tors. theta energy: 2.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -371.329987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.329987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.329987 (E_RNA) where: Base-Base interactions energy: -213.149 where: short stacking energy: -109.269 Base-Backbone interact. energy: 1.049 local terms energy: -159.230115 where: bonds (distance) C4'-P energy: -33.615 bonds (distance) P-C4' energy: -41.799 flat angles C4'-P-C4' energy: -43.358 flat angles P-C4'-P energy: -24.440 tors. eta vs tors. theta energy: -16.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -893.879810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.879810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.879810 (E_RNA) where: Base-Base interactions energy: -639.026 where: short stacking energy: -248.601 Base-Backbone interact. energy: -0.315 local terms energy: -254.538833 where: bonds (distance) C4'-P energy: -51.575 bonds (distance) P-C4' energy: -50.053 flat angles C4'-P-C4' energy: -56.605 flat angles P-C4'-P energy: -33.437 tors. eta vs tors. theta energy: -62.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -850.575115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.575115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.575115 (E_RNA) where: Base-Base interactions energy: -591.281 where: short stacking energy: -246.919 Base-Backbone interact. energy: -1.670 local terms energy: -257.623954 where: bonds (distance) C4'-P energy: -56.193 bonds (distance) P-C4' energy: -49.380 flat angles C4'-P-C4' energy: -58.661 flat angles P-C4'-P energy: -26.994 tors. eta vs tors. theta energy: -66.395 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: 9 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -821.920210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.920210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.920210 (E_RNA) where: Base-Base interactions energy: -564.404 where: short stacking energy: -254.887 Base-Backbone interact. energy: -0.124 local terms energy: -257.391768 where: bonds (distance) C4'-P energy: -45.609 bonds (distance) P-C4' energy: -43.369 flat angles C4'-P-C4' energy: -56.922 flat angles P-C4'-P energy: -38.117 tors. eta vs tors. theta energy: -73.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -793.641684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.641684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.641684 (E_RNA) where: Base-Base interactions energy: -527.948 where: short stacking energy: -221.017 Base-Backbone interact. energy: -0.262 local terms energy: -265.431861 where: bonds (distance) C4'-P energy: -52.716 bonds (distance) P-C4' energy: -48.874 flat angles C4'-P-C4' energy: -59.613 flat angles P-C4'-P energy: -41.037 tors. eta vs tors. theta energy: -63.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -701.177368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.177368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.177368 (E_RNA) where: Base-Base interactions energy: -460.469 where: short stacking energy: -213.057 Base-Backbone interact. energy: -0.417 local terms energy: -240.291451 where: bonds (distance) C4'-P energy: -43.262 bonds (distance) P-C4' energy: -48.930 flat angles C4'-P-C4' energy: -43.253 flat angles P-C4'-P energy: -32.893 tors. eta vs tors. theta energy: -71.953 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: 6, replica: 5 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -676.700001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.700001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.700001 (E_RNA) where: Base-Base interactions energy: -442.752 where: short stacking energy: -182.954 Base-Backbone interact. energy: -0.761 local terms energy: -233.187035 where: bonds (distance) C4'-P energy: -43.671 bonds (distance) P-C4' energy: -42.514 flat angles C4'-P-C4' energy: -53.004 flat angles P-C4'-P energy: -37.146 tors. eta vs tors. theta energy: -56.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -556.835511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.835511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.835511 (E_RNA) where: Base-Base interactions energy: -335.048 where: short stacking energy: -161.224 Base-Backbone interact. energy: -2.036 local terms energy: -219.751225 where: bonds (distance) C4'-P energy: -45.195 bonds (distance) P-C4' energy: -45.003 flat angles C4'-P-C4' energy: -55.037 flat angles P-C4'-P energy: -32.845 tors. eta vs tors. theta energy: -41.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -367.808940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.808940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.808940 (E_RNA) where: Base-Base interactions energy: -211.312 where: short stacking energy: -109.481 Base-Backbone interact. energy: 0.698 local terms energy: -157.195465 where: bonds (distance) C4'-P energy: -45.412 bonds (distance) P-C4' energy: -43.394 flat angles C4'-P-C4' energy: -34.717 flat angles P-C4'-P energy: -25.417 tors. eta vs tors. theta energy: -8.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -415.064906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.064906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.064906 (E_RNA) where: Base-Base interactions energy: -246.678 where: short stacking energy: -109.921 Base-Backbone interact. energy: -0.510 local terms energy: -167.876557 where: bonds (distance) C4'-P energy: -35.987 bonds (distance) P-C4' energy: -47.342 flat angles C4'-P-C4' energy: -46.109 flat angles P-C4'-P energy: -27.949 tors. eta vs tors. theta energy: -10.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -295.663528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.663528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.663528 (E_RNA) where: Base-Base interactions energy: -142.202 where: short stacking energy: -84.478 Base-Backbone interact. energy: -0.854 local terms energy: -152.606889 where: bonds (distance) C4'-P energy: -47.310 bonds (distance) P-C4' energy: -41.354 flat angles C4'-P-C4' energy: -34.720 flat angles P-C4'-P energy: -21.889 tors. eta vs tors. theta energy: -7.333 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: 3 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -913.872551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.872551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.872551 (E_RNA) where: Base-Base interactions energy: -656.620 where: short stacking energy: -259.758 Base-Backbone interact. energy: -0.897 local terms energy: -256.355837 where: bonds (distance) C4'-P energy: -52.042 bonds (distance) P-C4' energy: -52.493 flat angles C4'-P-C4' energy: -55.611 flat angles P-C4'-P energy: -31.727 tors. eta vs tors. theta energy: -64.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -859.293043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.293043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.293043 (E_RNA) where: Base-Base interactions energy: -599.266 where: short stacking energy: -267.649 Base-Backbone interact. energy: -3.110 local terms energy: -256.917714 where: bonds (distance) C4'-P energy: -46.721 bonds (distance) P-C4' energy: -56.689 flat angles C4'-P-C4' energy: -48.782 flat angles P-C4'-P energy: -34.544 tors. eta vs tors. theta energy: -70.182 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: 9 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -851.725377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.725377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.725377 (E_RNA) where: Base-Base interactions energy: -581.516 where: short stacking energy: -265.966 Base-Backbone interact. energy: -1.775 local terms energy: -268.433938 where: bonds (distance) C4'-P energy: -42.329 bonds (distance) P-C4' energy: -52.581 flat angles C4'-P-C4' energy: -54.838 flat angles P-C4'-P energy: -39.294 tors. eta vs tors. theta energy: -79.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -735.474946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.474946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.474946 (E_RNA) where: Base-Base interactions energy: -494.862 where: short stacking energy: -229.269 Base-Backbone interact. energy: -0.429 local terms energy: -240.184219 where: bonds (distance) C4'-P energy: -51.453 bonds (distance) P-C4' energy: -44.197 flat angles C4'-P-C4' energy: -51.304 flat angles P-C4'-P energy: -39.337 tors. eta vs tors. theta energy: -53.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -798.514488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.514488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.514488 (E_RNA) where: Base-Base interactions energy: -537.679 where: short stacking energy: -246.278 Base-Backbone interact. energy: -1.029 local terms energy: -259.805743 where: bonds (distance) C4'-P energy: -47.585 bonds (distance) P-C4' energy: -49.720 flat angles C4'-P-C4' energy: -47.776 flat angles P-C4'-P energy: -38.407 tors. eta vs tors. theta energy: -76.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -672.372490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.372490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.372490 (E_RNA) where: Base-Base interactions energy: -437.835 where: short stacking energy: -197.539 Base-Backbone interact. energy: -0.923 local terms energy: -233.614495 where: bonds (distance) C4'-P energy: -52.689 bonds (distance) P-C4' energy: -41.779 flat angles C4'-P-C4' energy: -56.757 flat angles P-C4'-P energy: -29.465 tors. eta vs tors. theta energy: -52.925 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: 2 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -547.672458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.672458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.672458 (E_RNA) where: Base-Base interactions energy: -344.852 where: short stacking energy: -156.738 Base-Backbone interact. energy: -0.089 local terms energy: -202.731625 where: bonds (distance) C4'-P energy: -45.204 bonds (distance) P-C4' energy: -39.586 flat angles C4'-P-C4' energy: -38.693 flat angles P-C4'-P energy: -34.699 tors. eta vs tors. theta energy: -44.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -483.877085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.877085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.877085 (E_RNA) where: Base-Base interactions energy: -302.308 where: short stacking energy: -122.390 Base-Backbone interact. energy: -1.105 local terms energy: -180.464914 where: bonds (distance) C4'-P energy: -37.219 bonds (distance) P-C4' energy: -47.040 flat angles C4'-P-C4' energy: -48.009 flat angles P-C4'-P energy: -22.660 tors. eta vs tors. theta energy: -25.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -336.877619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.877619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.877619 (E_RNA) where: Base-Base interactions energy: -168.425 where: short stacking energy: -101.412 Base-Backbone interact. energy: -0.393 local terms energy: -168.059709 where: bonds (distance) C4'-P energy: -42.325 bonds (distance) P-C4' energy: -42.510 flat angles C4'-P-C4' energy: -42.329 flat angles P-C4'-P energy: -31.512 tors. eta vs tors. theta energy: -9.384 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: 10, replica: 4 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -316.374780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.374780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.374780 (E_RNA) where: Base-Base interactions energy: -163.106 where: short stacking energy: -109.432 Base-Backbone interact. energy: -1.368 local terms energy: -151.900373 where: bonds (distance) C4'-P energy: -37.805 bonds (distance) P-C4' energy: -49.875 flat angles C4'-P-C4' energy: -31.749 flat angles P-C4'-P energy: -29.274 tors. eta vs tors. theta energy: -3.196 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: 3 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -907.329864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.329864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.329864 (E_RNA) where: Base-Base interactions energy: -632.758 where: short stacking energy: -259.339 Base-Backbone interact. energy: -1.209 local terms energy: -273.362412 where: bonds (distance) C4'-P energy: -50.351 bonds (distance) P-C4' energy: -52.644 flat angles C4'-P-C4' energy: -55.276 flat angles P-C4'-P energy: -40.314 tors. eta vs tors. theta energy: -74.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -854.442417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.442417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.442417 (E_RNA) where: Base-Base interactions energy: -592.412 where: short stacking energy: -248.164 Base-Backbone interact. energy: -0.780 local terms energy: -261.249781 where: bonds (distance) C4'-P energy: -44.833 bonds (distance) P-C4' energy: -56.572 flat angles C4'-P-C4' energy: -56.215 flat angles P-C4'-P energy: -33.758 tors. eta vs tors. theta energy: -69.871 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: 9 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -822.275579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.275579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.275579 (E_RNA) where: Base-Base interactions energy: -550.714 where: short stacking energy: -266.333 Base-Backbone interact. energy: -0.161 local terms energy: -271.401039 where: bonds (distance) C4'-P energy: -50.521 bonds (distance) P-C4' energy: -52.283 flat angles C4'-P-C4' energy: -60.697 flat angles P-C4'-P energy: -32.805 tors. eta vs tors. theta energy: -75.094 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: 6 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -730.003016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.003016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.003016 (E_RNA) where: Base-Base interactions energy: -491.605 where: short stacking energy: -226.684 Base-Backbone interact. energy: -0.503 local terms energy: -237.894417 where: bonds (distance) C4'-P energy: -44.491 bonds (distance) P-C4' energy: -49.384 flat angles C4'-P-C4' energy: -49.476 flat angles P-C4'-P energy: -33.009 tors. eta vs tors. theta energy: -61.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -808.092403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.092403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.092403 (E_RNA) where: Base-Base interactions energy: -552.653 where: short stacking energy: -262.818 Base-Backbone interact. energy: 0.064 local terms energy: -255.503885 where: bonds (distance) C4'-P energy: -41.580 bonds (distance) P-C4' energy: -46.442 flat angles C4'-P-C4' energy: -48.763 flat angles P-C4'-P energy: -39.018 tors. eta vs tors. theta energy: -79.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -686.477391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.477391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.477391 (E_RNA) where: Base-Base interactions energy: -453.053 where: short stacking energy: -216.375 Base-Backbone interact. energy: -0.499 local terms energy: -232.925562 where: bonds (distance) C4'-P energy: -49.196 bonds (distance) P-C4' energy: -42.262 flat angles C4'-P-C4' energy: -52.743 flat angles P-C4'-P energy: -26.884 tors. eta vs tors. theta energy: -61.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -552.032478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.032478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.032478 (E_RNA) where: Base-Base interactions energy: -345.256 where: short stacking energy: -156.750 Base-Backbone interact. energy: 0.506 local terms energy: -207.282835 where: bonds (distance) C4'-P energy: -41.317 bonds (distance) P-C4' energy: -53.017 flat angles C4'-P-C4' energy: -41.274 flat angles P-C4'-P energy: -33.292 tors. eta vs tors. theta energy: -38.382 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: 2 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -503.592360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.592360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.592360 (E_RNA) where: Base-Base interactions energy: -335.616 where: short stacking energy: -148.999 Base-Backbone interact. energy: 1.826 local terms energy: -169.802351 where: bonds (distance) C4'-P energy: -42.411 bonds (distance) P-C4' energy: -44.074 flat angles C4'-P-C4' energy: -32.653 flat angles P-C4'-P energy: -15.840 tors. eta vs tors. theta energy: -34.824 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: 372 Temperature: 1.300000 Total energy: -342.487781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.487781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.487781 (E_RNA) where: Base-Base interactions energy: -160.651 where: short stacking energy: -110.270 Base-Backbone interact. energy: -1.322 local terms energy: -180.514803 where: bonds (distance) C4'-P energy: -39.779 bonds (distance) P-C4' energy: -52.146 flat angles C4'-P-C4' energy: -36.377 flat angles P-C4'-P energy: -30.702 tors. eta vs tors. theta energy: -21.510 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: 4 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -280.868104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.868104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.868104 (E_RNA) where: Base-Base interactions energy: -116.103 where: short stacking energy: -71.373 Base-Backbone interact. energy: 0.874 local terms energy: -165.639448 where: bonds (distance) C4'-P energy: -39.997 bonds (distance) P-C4' energy: -46.871 flat angles C4'-P-C4' energy: -40.583 flat angles P-C4'-P energy: -31.538 tors. eta vs tors. theta energy: -6.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -920.161123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.161123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.161123 (E_RNA) where: Base-Base interactions energy: -659.991 where: short stacking energy: -266.982 Base-Backbone interact. energy: -1.292 local terms energy: -258.878673 where: bonds (distance) C4'-P energy: -44.190 bonds (distance) P-C4' energy: -47.647 flat angles C4'-P-C4' energy: -50.462 flat angles P-C4'-P energy: -42.200 tors. eta vs tors. theta energy: -74.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -830.619306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.619306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.619306 (E_RNA) where: Base-Base interactions energy: -559.112 where: short stacking energy: -251.606 Base-Backbone interact. energy: 0.046 local terms energy: -271.553421 where: bonds (distance) C4'-P energy: -52.289 bonds (distance) P-C4' energy: -48.984 flat angles C4'-P-C4' energy: -60.175 flat angles P-C4'-P energy: -40.444 tors. eta vs tors. theta energy: -69.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -852.045231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.045231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.045231 (E_RNA) where: Base-Base interactions energy: -597.830 where: short stacking energy: -252.370 Base-Backbone interact. energy: -2.757 local terms energy: -251.458528 where: bonds (distance) C4'-P energy: -49.263 bonds (distance) P-C4' energy: -49.400 flat angles C4'-P-C4' energy: -49.167 flat angles P-C4'-P energy: -34.538 tors. eta vs tors. theta energy: -69.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -821.942498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.942498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.942498 (E_RNA) where: Base-Base interactions energy: -547.935 where: short stacking energy: -256.385 Base-Backbone interact. energy: -0.709 local terms energy: -273.298368 where: bonds (distance) C4'-P energy: -54.689 bonds (distance) P-C4' energy: -44.773 flat angles C4'-P-C4' energy: -54.614 flat angles P-C4'-P energy: -36.887 tors. eta vs tors. theta energy: -82.335 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: 6 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -731.465075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.465075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.465075 (E_RNA) where: Base-Base interactions energy: -476.032 where: short stacking energy: -216.992 Base-Backbone interact. energy: -1.264 local terms energy: -254.169733 where: bonds (distance) C4'-P energy: -42.952 bonds (distance) P-C4' energy: -53.640 flat angles C4'-P-C4' energy: -58.441 flat angles P-C4'-P energy: -32.006 tors. eta vs tors. theta energy: -67.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -660.288673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.288673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.288673 (E_RNA) where: Base-Base interactions energy: -438.364 where: short stacking energy: -214.595 Base-Backbone interact. energy: -2.469 local terms energy: -219.455356 where: bonds (distance) C4'-P energy: -40.336 bonds (distance) P-C4' energy: -50.460 flat angles C4'-P-C4' energy: -41.405 flat angles P-C4'-P energy: -34.365 tors. eta vs tors. theta energy: -52.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -600.372868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.372868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.372868 (E_RNA) where: Base-Base interactions energy: -390.231 where: short stacking energy: -168.327 Base-Backbone interact. energy: -1.456 local terms energy: -208.685926 where: bonds (distance) C4'-P energy: -52.922 bonds (distance) P-C4' energy: -45.605 flat angles C4'-P-C4' energy: -40.995 flat angles P-C4'-P energy: -24.509 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: 8, replica: 2 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -505.175687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.175687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.175687 (E_RNA) where: Base-Base interactions energy: -307.491 where: short stacking energy: -142.417 Base-Backbone interact. energy: 0.531 local terms energy: -198.216429 where: bonds (distance) C4'-P energy: -47.598 bonds (distance) P-C4' energy: -50.805 flat angles C4'-P-C4' energy: -44.350 flat angles P-C4'-P energy: -24.804 tors. eta vs tors. theta energy: -30.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -342.672037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.672037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.672037 (E_RNA) where: Base-Base interactions energy: -183.980 where: short stacking energy: -96.801 Base-Backbone interact. energy: -0.488 local terms energy: -158.203987 where: bonds (distance) C4'-P energy: -42.961 bonds (distance) P-C4' energy: -33.393 flat angles C4'-P-C4' energy: -49.993 flat angles P-C4'-P energy: -20.225 tors. eta vs tors. theta energy: -11.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -266.239548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.239548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.239548 (E_RNA) where: Base-Base interactions energy: -123.010 where: short stacking energy: -83.583 Base-Backbone interact. energy: -1.364 local terms energy: -141.866178 where: bonds (distance) C4'-P energy: -43.004 bonds (distance) P-C4' energy: -40.243 flat angles C4'-P-C4' energy: -28.903 flat angles P-C4'-P energy: -31.369 tors. eta vs tors. theta energy: 1.652 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: 1, replica: 3 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -923.611876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.611876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.611876 (E_RNA) where: Base-Base interactions energy: -650.544 where: short stacking energy: -264.841 Base-Backbone interact. energy: -0.359 local terms energy: -272.708939 where: bonds (distance) C4'-P energy: -49.766 bonds (distance) P-C4' energy: -50.761 flat angles C4'-P-C4' energy: -58.984 flat angles P-C4'-P energy: -38.106 tors. eta vs tors. theta energy: -75.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -830.906823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.906823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.906823 (E_RNA) where: Base-Base interactions energy: -571.362 where: short stacking energy: -255.695 Base-Backbone interact. energy: -2.147 local terms energy: -257.397377 where: bonds (distance) C4'-P energy: -51.116 bonds (distance) P-C4' energy: -42.336 flat angles C4'-P-C4' energy: -57.007 flat angles P-C4'-P energy: -29.409 tors. eta vs tors. theta energy: -77.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -832.437329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.437329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.437329 (E_RNA) where: Base-Base interactions energy: -557.259 where: short stacking energy: -275.887 Base-Backbone interact. energy: -0.406 local terms energy: -274.772583 where: bonds (distance) C4'-P energy: -44.377 bonds (distance) P-C4' energy: -51.746 flat angles C4'-P-C4' energy: -58.492 flat angles P-C4'-P energy: -35.466 tors. eta vs tors. theta energy: -84.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -834.879719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.879719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.879719 (E_RNA) where: Base-Base interactions energy: -576.254 where: short stacking energy: -236.001 Base-Backbone interact. energy: -1.724 local terms energy: -256.901520 where: bonds (distance) C4'-P energy: -48.922 bonds (distance) P-C4' energy: -48.115 flat angles C4'-P-C4' energy: -57.634 flat angles P-C4'-P energy: -33.166 tors. eta vs tors. theta energy: -69.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -718.784608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.784608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.784608 (E_RNA) where: Base-Base interactions energy: -478.780 where: short stacking energy: -216.287 Base-Backbone interact. energy: -2.067 local terms energy: -237.937472 where: bonds (distance) C4'-P energy: -48.550 bonds (distance) P-C4' energy: -46.520 flat angles C4'-P-C4' energy: -57.311 flat angles P-C4'-P energy: -29.221 tors. eta vs tors. theta energy: -56.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -638.285245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.285245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.285245 (E_RNA) where: Base-Base interactions energy: -418.318 where: short stacking energy: -198.908 Base-Backbone interact. energy: 1.901 local terms energy: -221.867740 where: bonds (distance) C4'-P energy: -36.865 bonds (distance) P-C4' energy: -47.363 flat angles C4'-P-C4' energy: -48.976 flat angles P-C4'-P energy: -33.804 tors. eta vs tors. theta energy: -54.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -602.861349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.861349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.861349 (E_RNA) where: Base-Base interactions energy: -376.448 where: short stacking energy: -176.689 Base-Backbone interact. energy: -0.782 local terms energy: -225.631579 where: bonds (distance) C4'-P energy: -46.686 bonds (distance) P-C4' energy: -46.655 flat angles C4'-P-C4' energy: -49.698 flat angles P-C4'-P energy: -34.472 tors. eta vs tors. theta energy: -48.120 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: 2 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -422.795538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.795538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.795538 (E_RNA) where: Base-Base interactions energy: -248.709 where: short stacking energy: -111.849 Base-Backbone interact. energy: -0.620 local terms energy: -173.467005 where: bonds (distance) C4'-P energy: -45.915 bonds (distance) P-C4' energy: -34.643 flat angles C4'-P-C4' energy: -47.194 flat angles P-C4'-P energy: -36.644 tors. eta vs tors. theta energy: -9.070 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: 4 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -259.043101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.043101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.043101 (E_RNA) where: Base-Base interactions energy: -99.333 where: short stacking energy: -62.989 Base-Backbone interact. energy: 0.482 local terms energy: -160.191994 where: bonds (distance) C4'-P energy: -33.231 bonds (distance) P-C4' energy: -56.713 flat angles C4'-P-C4' energy: -40.244 flat angles P-C4'-P energy: -24.683 tors. eta vs tors. theta energy: -5.320 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: 7 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -308.145452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.145452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.145452 (E_RNA) where: Base-Base interactions energy: -153.203 where: short stacking energy: -85.800 Base-Backbone interact. energy: -2.846 local terms energy: -152.096258 where: bonds (distance) C4'-P energy: -37.774 bonds (distance) P-C4' energy: -51.792 flat angles C4'-P-C4' energy: -28.243 flat angles P-C4'-P energy: -26.989 tors. eta vs tors. theta energy: -7.298 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: 1, replica: 3 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -905.359881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.359881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.359881 (E_RNA) where: Base-Base interactions energy: -637.419 where: short stacking energy: -254.444 Base-Backbone interact. energy: 2.343 local terms energy: -270.284531 where: bonds (distance) C4'-P energy: -49.243 bonds (distance) P-C4' energy: -57.307 flat angles C4'-P-C4' energy: -51.243 flat angles P-C4'-P energy: -34.492 tors. eta vs tors. theta energy: -77.999 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: 10 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -852.242438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.242438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.242438 (E_RNA) where: Base-Base interactions energy: -588.335 where: short stacking energy: -246.926 Base-Backbone interact. energy: -0.620 local terms energy: -263.287637 where: bonds (distance) C4'-P energy: -50.333 bonds (distance) P-C4' energy: -45.494 flat angles C4'-P-C4' energy: -50.519 flat angles P-C4'-P energy: -36.855 tors. eta vs tors. theta energy: -80.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -821.150144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.150144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.150144 (E_RNA) where: Base-Base interactions energy: -542.875 where: short stacking energy: -244.527 Base-Backbone interact. energy: -1.243 local terms energy: -277.032217 where: bonds (distance) C4'-P energy: -55.004 bonds (distance) P-C4' energy: -50.407 flat angles C4'-P-C4' energy: -58.117 flat angles P-C4'-P energy: -41.393 tors. eta vs tors. theta energy: -72.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -799.655716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.655716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.655716 (E_RNA) where: Base-Base interactions energy: -547.516 where: short stacking energy: -225.802 Base-Backbone interact. energy: -2.266 local terms energy: -249.873651 where: bonds (distance) C4'-P energy: -46.746 bonds (distance) P-C4' energy: -51.501 flat angles C4'-P-C4' energy: -54.968 flat angles P-C4'-P energy: -33.161 tors. eta vs tors. theta energy: -63.497 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: 6 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -685.945710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.945710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.945710 (E_RNA) where: Base-Base interactions energy: -445.215 where: short stacking energy: -193.854 Base-Backbone interact. energy: 1.049 local terms energy: -241.780078 where: bonds (distance) C4'-P energy: -49.791 bonds (distance) P-C4' energy: -50.599 flat angles C4'-P-C4' energy: -49.695 flat angles P-C4'-P energy: -34.143 tors. eta vs tors. theta energy: -57.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -565.188215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.188215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.188215 (E_RNA) where: Base-Base interactions energy: -345.803 where: short stacking energy: -157.905 Base-Backbone interact. energy: 1.494 local terms energy: -220.879465 where: bonds (distance) C4'-P energy: -46.454 bonds (distance) P-C4' energy: -52.218 flat angles C4'-P-C4' energy: -53.078 flat angles P-C4'-P energy: -29.265 tors. eta vs tors. theta energy: -39.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -629.865882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.865882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.865882 (E_RNA) where: Base-Base interactions energy: -419.201 where: short stacking energy: -201.908 Base-Backbone interact. energy: -1.762 local terms energy: -208.902295 where: bonds (distance) C4'-P energy: -35.151 bonds (distance) P-C4' energy: -49.053 flat angles C4'-P-C4' energy: -44.212 flat angles P-C4'-P energy: -23.524 tors. eta vs tors. theta energy: -56.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -438.883772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.883772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.883772 (E_RNA) where: Base-Base interactions energy: -250.435 where: short stacking energy: -123.551 Base-Backbone interact. energy: -0.951 local terms energy: -187.497666 where: bonds (distance) C4'-P energy: -50.936 bonds (distance) P-C4' energy: -45.644 flat angles C4'-P-C4' energy: -42.519 flat angles P-C4'-P energy: -18.982 tors. eta vs tors. theta energy: -29.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -249.016921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.016921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.016921 (E_RNA) where: Base-Base interactions energy: -113.090 where: short stacking energy: -97.629 Base-Backbone interact. energy: 0.356 local terms energy: -136.283395 where: bonds (distance) C4'-P energy: -33.268 bonds (distance) P-C4' energy: -45.429 flat angles C4'-P-C4' energy: -32.327 flat angles P-C4'-P energy: -16.125 tors. eta vs tors. theta energy: -9.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -292.312382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.312382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.312382 (E_RNA) where: Base-Base interactions energy: -137.002 where: short stacking energy: -66.260 Base-Backbone interact. energy: 0.359 local terms energy: -155.670015 where: bonds (distance) C4'-P energy: -31.750 bonds (distance) P-C4' energy: -53.235 flat angles C4'-P-C4' energy: -46.005 flat angles P-C4'-P energy: -27.073 tors. eta vs tors. theta energy: 2.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -857.046305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.046305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.046305 (E_RNA) where: Base-Base interactions energy: -580.958 where: short stacking energy: -266.480 Base-Backbone interact. energy: -2.784 local terms energy: -273.303889 where: bonds (distance) C4'-P energy: -56.858 bonds (distance) P-C4' energy: -46.133 flat angles C4'-P-C4' energy: -54.401 flat angles P-C4'-P energy: -40.534 tors. eta vs tors. theta energy: -75.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -871.276941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.276941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.276941 (E_RNA) where: Base-Base interactions energy: -619.004 where: short stacking energy: -262.032 Base-Backbone interact. energy: 0.526 local terms energy: -252.798657 where: bonds (distance) C4'-P energy: -46.158 bonds (distance) P-C4' energy: -51.618 flat angles C4'-P-C4' energy: -53.283 flat angles P-C4'-P energy: -31.306 tors. eta vs tors. theta energy: -70.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -844.242111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.242111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.242111 (E_RNA) where: Base-Base interactions energy: -586.226 where: short stacking energy: -244.570 Base-Backbone interact. energy: -0.335 local terms energy: -257.681049 where: bonds (distance) C4'-P energy: -45.903 bonds (distance) P-C4' energy: -42.755 flat angles C4'-P-C4' energy: -56.673 flat angles P-C4'-P energy: -43.090 tors. eta vs tors. theta energy: -69.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -791.638425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.638425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.638425 (E_RNA) where: Base-Base interactions energy: -537.130 where: short stacking energy: -238.191 Base-Backbone interact. energy: -1.483 local terms energy: -253.025057 where: bonds (distance) C4'-P energy: -50.281 bonds (distance) P-C4' energy: -47.325 flat angles C4'-P-C4' energy: -49.256 flat angles P-C4'-P energy: -34.749 tors. eta vs tors. theta energy: -71.413 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: 6 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -673.915432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.915432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.915432 (E_RNA) where: Base-Base interactions energy: -433.128 where: short stacking energy: -195.775 Base-Backbone interact. energy: -1.964 local terms energy: -238.824188 where: bonds (distance) C4'-P energy: -44.636 bonds (distance) P-C4' energy: -50.044 flat angles C4'-P-C4' energy: -50.931 flat angles P-C4'-P energy: -31.836 tors. eta vs tors. theta energy: -61.377 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: 1 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -587.616537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.616537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.616537 (E_RNA) where: Base-Base interactions energy: -371.932 where: short stacking energy: -174.357 Base-Backbone interact. energy: -0.203 local terms energy: -215.481340 where: bonds (distance) C4'-P energy: -46.312 bonds (distance) P-C4' energy: -48.196 flat angles C4'-P-C4' energy: -47.889 flat angles P-C4'-P energy: -27.139 tors. eta vs tors. theta energy: -45.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -611.602582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.602582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.602582 (E_RNA) where: Base-Base interactions energy: -406.182 where: short stacking energy: -179.022 Base-Backbone interact. energy: -1.705 local terms energy: -203.715879 where: bonds (distance) C4'-P energy: -52.216 bonds (distance) P-C4' energy: -39.580 flat angles C4'-P-C4' energy: -47.149 flat angles P-C4'-P energy: -26.547 tors. eta vs tors. theta energy: -38.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -453.404485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.404485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.404485 (E_RNA) where: Base-Base interactions energy: -263.278 where: short stacking energy: -118.988 Base-Backbone interact. energy: -2.286 local terms energy: -187.840471 where: bonds (distance) C4'-P energy: -42.921 bonds (distance) P-C4' energy: -43.637 flat angles C4'-P-C4' energy: -43.155 flat angles P-C4'-P energy: -31.374 tors. eta vs tors. theta energy: -26.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -295.908846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.908846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.908846 (E_RNA) where: Base-Base interactions energy: -149.589 where: short stacking energy: -88.954 Base-Backbone interact. energy: 0.262 local terms energy: -146.581610 where: bonds (distance) C4'-P energy: -31.775 bonds (distance) P-C4' energy: -52.828 flat angles C4'-P-C4' energy: -33.287 flat angles P-C4'-P energy: -26.249 tors. eta vs tors. theta energy: -2.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -216.602954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.602954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.602954 (E_RNA) where: Base-Base interactions energy: -73.400 where: short stacking energy: -60.888 Base-Backbone interact. energy: -0.723 local terms energy: -142.479305 where: bonds (distance) C4'-P energy: -34.237 bonds (distance) P-C4' energy: -43.742 flat angles C4'-P-C4' energy: -36.969 flat angles P-C4'-P energy: -26.731 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: 10 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -868.262816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.262816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.262816 (E_RNA) where: Base-Base interactions energy: -580.712 where: short stacking energy: -257.854 Base-Backbone interact. energy: -1.298 local terms energy: -286.252429 where: bonds (distance) C4'-P energy: -52.965 bonds (distance) P-C4' energy: -51.449 flat angles C4'-P-C4' energy: -60.059 flat angles P-C4'-P energy: -44.023 tors. eta vs tors. theta energy: -77.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -862.179772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.179772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.179772 (E_RNA) where: Base-Base interactions energy: -589.832 where: short stacking energy: -246.200 Base-Backbone interact. energy: -1.535 local terms energy: -270.812487 where: bonds (distance) C4'-P energy: -57.735 bonds (distance) P-C4' energy: -53.915 flat angles C4'-P-C4' energy: -55.079 flat angles P-C4'-P energy: -30.079 tors. eta vs tors. theta energy: -74.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -853.090218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.090218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.090218 (E_RNA) where: Base-Base interactions energy: -594.011 where: short stacking energy: -252.306 Base-Backbone interact. energy: -1.434 local terms energy: -257.645578 where: bonds (distance) C4'-P energy: -35.007 bonds (distance) P-C4' energy: -54.214 flat angles C4'-P-C4' energy: -53.635 flat angles P-C4'-P energy: -41.230 tors. eta vs tors. theta energy: -73.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -780.325456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.325456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.325456 (E_RNA) where: Base-Base interactions energy: -535.062 where: short stacking energy: -246.811 Base-Backbone interact. energy: -0.125 local terms energy: -245.139197 where: bonds (distance) C4'-P energy: -33.068 bonds (distance) P-C4' energy: -50.355 flat angles C4'-P-C4' energy: -56.183 flat angles P-C4'-P energy: -36.202 tors. eta vs tors. theta energy: -69.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -666.133332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.133332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.133332 (E_RNA) where: Base-Base interactions energy: -448.842 where: short stacking energy: -201.709 Base-Backbone interact. energy: -0.449 local terms energy: -216.843252 where: bonds (distance) C4'-P energy: -44.709 bonds (distance) P-C4' energy: -45.106 flat angles C4'-P-C4' energy: -51.197 flat angles P-C4'-P energy: -20.472 tors. eta vs tors. theta energy: -55.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -630.404177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.404177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.404177 (E_RNA) where: Base-Base interactions energy: -417.040 where: short stacking energy: -189.343 Base-Backbone interact. energy: -1.817 local terms energy: -211.547518 where: bonds (distance) C4'-P energy: -37.298 bonds (distance) P-C4' energy: -54.909 flat angles C4'-P-C4' energy: -47.925 flat angles P-C4'-P energy: -27.079 tors. eta vs tors. theta energy: -44.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -531.224896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.224896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.224896 (E_RNA) where: Base-Base interactions energy: -343.565 where: short stacking energy: -149.970 Base-Backbone interact. energy: 0.120 local terms energy: -187.779420 where: bonds (distance) C4'-P energy: -48.413 bonds (distance) P-C4' energy: -40.499 flat angles C4'-P-C4' energy: -32.633 flat angles P-C4'-P energy: -32.117 tors. eta vs tors. theta energy: -34.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -486.862748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.862748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.862748 (E_RNA) where: Base-Base interactions energy: -285.773 where: short stacking energy: -127.797 Base-Backbone interact. energy: 0.480 local terms energy: -201.569795 where: bonds (distance) C4'-P energy: -43.019 bonds (distance) P-C4' energy: -51.579 flat angles C4'-P-C4' energy: -52.829 flat angles P-C4'-P energy: -29.499 tors. eta vs tors. theta energy: -24.645 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: 9, replica: 7 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -306.130135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.130135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.130135 (E_RNA) where: Base-Base interactions energy: -130.649 where: short stacking energy: -77.206 Base-Backbone interact. energy: 0.110 local terms energy: -175.590973 where: bonds (distance) C4'-P energy: -51.379 bonds (distance) P-C4' energy: -45.622 flat angles C4'-P-C4' energy: -42.294 flat angles P-C4'-P energy: -25.519 tors. eta vs tors. theta energy: -10.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -214.975607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.975607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.975607 (E_RNA) where: Base-Base interactions energy: -71.073 where: short stacking energy: -55.517 Base-Backbone interact. energy: -0.560 local terms energy: -143.342462 where: bonds (distance) C4'-P energy: -53.420 bonds (distance) P-C4' energy: -43.005 flat angles C4'-P-C4' energy: -18.827 flat angles P-C4'-P energy: -36.366 tors. eta vs tors. theta energy: 8.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -874.879006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.879006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.879006 (E_RNA) where: Base-Base interactions energy: -618.384 where: short stacking energy: -243.098 Base-Backbone interact. energy: -1.406 local terms energy: -255.088860 where: bonds (distance) C4'-P energy: -48.315 bonds (distance) P-C4' energy: -41.480 flat angles C4'-P-C4' energy: -57.449 flat angles P-C4'-P energy: -38.788 tors. eta vs tors. theta energy: -69.057 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: 10 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -852.044727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.044727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.044727 (E_RNA) where: Base-Base interactions energy: -579.723 where: short stacking energy: -265.110 Base-Backbone interact. energy: -0.875 local terms energy: -271.446550 where: bonds (distance) C4'-P energy: -52.790 bonds (distance) P-C4' energy: -53.198 flat angles C4'-P-C4' energy: -50.125 flat angles P-C4'-P energy: -38.507 tors. eta vs tors. theta energy: -76.826 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: 3 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -818.350051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.350051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.350051 (E_RNA) where: Base-Base interactions energy: -570.376 where: short stacking energy: -227.813 Base-Backbone interact. energy: -1.876 local terms energy: -246.097572 where: bonds (distance) C4'-P energy: -50.641 bonds (distance) P-C4' energy: -49.364 flat angles C4'-P-C4' energy: -49.539 flat angles P-C4'-P energy: -34.531 tors. eta vs tors. theta energy: -62.023 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: 9 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -775.236798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.236798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.236798 (E_RNA) where: Base-Base interactions energy: -533.085 where: short stacking energy: -246.739 Base-Backbone interact. energy: -0.189 local terms energy: -241.963736 where: bonds (distance) C4'-P energy: -44.214 bonds (distance) P-C4' energy: -38.572 flat angles C4'-P-C4' energy: -51.050 flat angles P-C4'-P energy: -33.523 tors. eta vs tors. theta energy: -74.605 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: 5 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -689.473202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.473202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.473202 (E_RNA) where: Base-Base interactions energy: -444.121 where: short stacking energy: -213.188 Base-Backbone interact. energy: -0.527 local terms energy: -244.825267 where: bonds (distance) C4'-P energy: -47.546 bonds (distance) P-C4' energy: -49.259 flat angles C4'-P-C4' energy: -50.885 flat angles P-C4'-P energy: -36.079 tors. eta vs tors. theta energy: -61.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -685.149111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.149111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.149111 (E_RNA) where: Base-Base interactions energy: -438.743 where: short stacking energy: -209.464 Base-Backbone interact. energy: -1.124 local terms energy: -245.282529 where: bonds (distance) C4'-P energy: -41.632 bonds (distance) P-C4' energy: -56.165 flat angles C4'-P-C4' energy: -45.705 flat angles P-C4'-P energy: -39.306 tors. eta vs tors. theta energy: -62.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -502.553568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.553568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.553568 (E_RNA) where: Base-Base interactions energy: -325.679 where: short stacking energy: -134.420 Base-Backbone interact. energy: -0.220 local terms energy: -176.654419 where: bonds (distance) C4'-P energy: -37.635 bonds (distance) P-C4' energy: -42.194 flat angles C4'-P-C4' energy: -46.415 flat angles P-C4'-P energy: -28.354 tors. eta vs tors. theta energy: -22.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -414.951500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.951500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.951500 (E_RNA) where: Base-Base interactions energy: -230.810 where: short stacking energy: -127.015 Base-Backbone interact. energy: -0.768 local terms energy: -183.372575 where: bonds (distance) C4'-P energy: -42.854 bonds (distance) P-C4' energy: -46.629 flat angles C4'-P-C4' energy: -44.553 flat angles P-C4'-P energy: -21.760 tors. eta vs tors. theta energy: -27.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -352.372725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.372725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.372725 (E_RNA) where: Base-Base interactions energy: -211.630 where: short stacking energy: -105.290 Base-Backbone interact. energy: -0.643 local terms energy: -140.099137 where: bonds (distance) C4'-P energy: -27.414 bonds (distance) P-C4' energy: -40.718 flat angles C4'-P-C4' energy: -33.561 flat angles P-C4'-P energy: -27.841 tors. eta vs tors. theta energy: -10.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -217.972083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.972083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.972083 (E_RNA) where: Base-Base interactions energy: -80.077 where: short stacking energy: -61.675 Base-Backbone interact. energy: 1.038 local terms energy: -138.932496 where: bonds (distance) C4'-P energy: -35.858 bonds (distance) P-C4' energy: -58.415 flat angles C4'-P-C4' energy: -32.143 flat angles P-C4'-P energy: -11.127 tors. eta vs tors. theta energy: -1.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -882.752567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.752567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.752567 (E_RNA) where: Base-Base interactions energy: -597.004 where: short stacking energy: -262.398 Base-Backbone interact. energy: 0.060 local terms energy: -285.808898 where: bonds (distance) C4'-P energy: -53.102 bonds (distance) P-C4' energy: -55.341 flat angles C4'-P-C4' energy: -57.080 flat angles P-C4'-P energy: -45.145 tors. eta vs tors. theta energy: -75.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -884.443065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.443065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.443065 (E_RNA) where: Base-Base interactions energy: -614.146 where: short stacking energy: -257.526 Base-Backbone interact. energy: -0.333 local terms energy: -269.963545 where: bonds (distance) C4'-P energy: -55.226 bonds (distance) P-C4' energy: -46.351 flat angles C4'-P-C4' energy: -55.007 flat angles P-C4'-P energy: -40.191 tors. eta vs tors. theta energy: -73.188 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: 3, replica: 10 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -809.208410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.208410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.208410 (E_RNA) where: Base-Base interactions energy: -533.497 where: short stacking energy: -241.347 Base-Backbone interact. energy: -0.933 local terms energy: -274.778354 where: bonds (distance) C4'-P energy: -47.102 bonds (distance) P-C4' energy: -57.474 flat angles C4'-P-C4' energy: -58.940 flat angles P-C4'-P energy: -40.767 tors. eta vs tors. theta energy: -70.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -805.895343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.895343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.895343 (E_RNA) where: Base-Base interactions energy: -549.692 where: short stacking energy: -248.790 Base-Backbone interact. energy: -0.076 local terms energy: -256.127661 where: bonds (distance) C4'-P energy: -42.121 bonds (distance) P-C4' energy: -49.220 flat angles C4'-P-C4' energy: -52.582 flat angles P-C4'-P energy: -35.274 tors. eta vs tors. theta energy: -76.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -701.956864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.956864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.956864 (E_RNA) where: Base-Base interactions energy: -450.230 where: short stacking energy: -212.390 Base-Backbone interact. energy: 0.144 local terms energy: -251.871251 where: bonds (distance) C4'-P energy: -50.321 bonds (distance) P-C4' energy: -45.287 flat angles C4'-P-C4' energy: -55.243 flat angles P-C4'-P energy: -41.618 tors. eta vs tors. theta energy: -59.403 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: 379 Temperature: 1.150000 Total energy: -687.165777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.165777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.165777 (E_RNA) where: Base-Base interactions energy: -458.375 where: short stacking energy: -211.510 Base-Backbone interact. energy: -1.738 local terms energy: -227.052532 where: bonds (distance) C4'-P energy: -42.216 bonds (distance) P-C4' energy: -40.921 flat angles C4'-P-C4' energy: -50.599 flat angles P-C4'-P energy: -31.549 tors. eta vs tors. theta energy: -61.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -501.655158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.655158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.655158 (E_RNA) where: Base-Base interactions energy: -313.777 where: short stacking energy: -141.539 Base-Backbone interact. energy: -0.430 local terms energy: -187.448727 where: bonds (distance) C4'-P energy: -41.635 bonds (distance) P-C4' energy: -45.472 flat angles C4'-P-C4' energy: -46.466 flat angles P-C4'-P energy: -26.805 tors. eta vs tors. theta energy: -27.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -434.025659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.025659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.025659 (E_RNA) where: Base-Base interactions energy: -251.199 where: short stacking energy: -114.377 Base-Backbone interact. energy: -0.334 local terms energy: -182.492638 where: bonds (distance) C4'-P energy: -41.015 bonds (distance) P-C4' energy: -51.770 flat angles C4'-P-C4' energy: -39.971 flat angles P-C4'-P energy: -22.153 tors. eta vs tors. theta energy: -27.584 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: 7 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -314.193935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.193935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.193935 (E_RNA) where: Base-Base interactions energy: -165.229 where: short stacking energy: -91.988 Base-Backbone interact. energy: 0.987 local terms energy: -149.951907 where: bonds (distance) C4'-P energy: -37.936 bonds (distance) P-C4' energy: -41.135 flat angles C4'-P-C4' energy: -42.934 flat angles P-C4'-P energy: -21.289 tors. eta vs tors. theta energy: -6.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -218.271747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.271747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.271747 (E_RNA) where: Base-Base interactions energy: -75.655 where: short stacking energy: -50.177 Base-Backbone interact. energy: 0.157 local terms energy: -142.774174 where: bonds (distance) C4'-P energy: -36.230 bonds (distance) P-C4' energy: -51.889 flat angles C4'-P-C4' energy: -47.840 flat angles P-C4'-P energy: -16.579 tors. eta vs tors. theta energy: 9.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -892.657359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.657359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.657359 (E_RNA) where: Base-Base interactions energy: -620.854 where: short stacking energy: -263.030 Base-Backbone interact. energy: -0.862 local terms energy: -270.941815 where: bonds (distance) C4'-P energy: -55.811 bonds (distance) P-C4' energy: -48.071 flat angles C4'-P-C4' energy: -61.621 flat angles P-C4'-P energy: -33.154 tors. eta vs tors. theta energy: -72.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -864.904606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.904606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.904606 (E_RNA) where: Base-Base interactions energy: -579.744 where: short stacking energy: -270.909 Base-Backbone interact. energy: -1.784 local terms energy: -283.377144 where: bonds (distance) C4'-P energy: -53.675 bonds (distance) P-C4' energy: -50.266 flat angles C4'-P-C4' energy: -62.194 flat angles P-C4'-P energy: -40.024 tors. eta vs tors. theta energy: -77.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -819.341680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.341680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.341680 (E_RNA) where: Base-Base interactions energy: -551.669 where: short stacking energy: -260.036 Base-Backbone interact. energy: -2.772 local terms energy: -264.901150 where: bonds (distance) C4'-P energy: -47.434 bonds (distance) P-C4' energy: -48.665 flat angles C4'-P-C4' energy: -57.488 flat angles P-C4'-P energy: -37.043 tors. eta vs tors. theta energy: -74.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -806.684406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.684406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.684406 (E_RNA) where: Base-Base interactions energy: -564.063 where: short stacking energy: -251.209 Base-Backbone interact. energy: -0.449 local terms energy: -242.172012 where: bonds (distance) C4'-P energy: -49.405 bonds (distance) P-C4' energy: -36.099 flat angles C4'-P-C4' energy: -54.419 flat angles P-C4'-P energy: -36.125 tors. eta vs tors. theta energy: -66.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -686.683792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.683792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.683792 (E_RNA) where: Base-Base interactions energy: -451.270 where: short stacking energy: -200.839 Base-Backbone interact. energy: -0.424 local terms energy: -234.990434 where: bonds (distance) C4'-P energy: -46.310 bonds (distance) P-C4' energy: -48.274 flat angles C4'-P-C4' energy: -54.792 flat angles P-C4'-P energy: -28.945 tors. eta vs tors. theta energy: -56.670 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: 5 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -678.296210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.296210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.296210 (E_RNA) where: Base-Base interactions energy: -440.048 where: short stacking energy: -208.341 Base-Backbone interact. energy: -0.165 local terms energy: -238.083377 where: bonds (distance) C4'-P energy: -45.804 bonds (distance) P-C4' energy: -48.968 flat angles C4'-P-C4' energy: -45.842 flat angles P-C4'-P energy: -28.765 tors. eta vs tors. theta energy: -68.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -522.235178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.235178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.235178 (E_RNA) where: Base-Base interactions energy: -333.368 where: short stacking energy: -150.150 Base-Backbone interact. energy: -0.609 local terms energy: -188.258209 where: bonds (distance) C4'-P energy: -38.513 bonds (distance) P-C4' energy: -44.363 flat angles C4'-P-C4' energy: -47.463 flat angles P-C4'-P energy: -27.340 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: 8, replica: 2 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -405.135110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.135110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.135110 (E_RNA) where: Base-Base interactions energy: -220.808 where: short stacking energy: -118.146 Base-Backbone interact. energy: -0.502 local terms energy: -183.825063 where: bonds (distance) C4'-P energy: -43.617 bonds (distance) P-C4' energy: -40.034 flat angles C4'-P-C4' energy: -49.872 flat angles P-C4'-P energy: -33.383 tors. eta vs tors. theta energy: -16.918 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: 7 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -344.882810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.882810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.882810 (E_RNA) where: Base-Base interactions energy: -185.141 where: short stacking energy: -94.288 Base-Backbone interact. energy: -0.077 local terms energy: -159.665570 where: bonds (distance) C4'-P energy: -45.141 bonds (distance) P-C4' energy: -41.494 flat angles C4'-P-C4' energy: -36.329 flat angles P-C4'-P energy: -30.822 tors. eta vs tors. theta energy: -5.880 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: 10, replica: 4 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -237.759489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.759489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.759489 (E_RNA) where: Base-Base interactions energy: -81.835 where: short stacking energy: -78.410 Base-Backbone interact. energy: -0.873 local terms energy: -155.051447 where: bonds (distance) C4'-P energy: -37.638 bonds (distance) P-C4' energy: -41.908 flat angles C4'-P-C4' energy: -51.722 flat angles P-C4'-P energy: -26.385 tors. eta vs tors. theta energy: 2.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -888.783950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.783950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.783950 (E_RNA) where: Base-Base interactions energy: -621.629 where: short stacking energy: -257.485 Base-Backbone interact. energy: -0.810 local terms energy: -266.344920 where: bonds (distance) C4'-P energy: -50.976 bonds (distance) P-C4' energy: -52.407 flat angles C4'-P-C4' energy: -58.314 flat angles P-C4'-P energy: -35.491 tors. eta vs tors. theta energy: -69.156 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: 10 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -843.306764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.306764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.306764 (E_RNA) where: Base-Base interactions energy: -568.490 where: short stacking energy: -263.916 Base-Backbone interact. energy: -6.179 local terms energy: -268.637957 where: bonds (distance) C4'-P energy: -48.948 bonds (distance) P-C4' energy: -49.488 flat angles C4'-P-C4' energy: -48.642 flat angles P-C4'-P energy: -41.359 tors. eta vs tors. theta energy: -80.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -844.118608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.118608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.118608 (E_RNA) where: Base-Base interactions energy: -580.689 where: short stacking energy: -244.931 Base-Backbone interact. energy: -2.506 local terms energy: -260.923729 where: bonds (distance) C4'-P energy: -46.025 bonds (distance) P-C4' energy: -49.122 flat angles C4'-P-C4' energy: -55.962 flat angles P-C4'-P energy: -42.856 tors. eta vs tors. theta energy: -66.959 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: 9 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -791.294346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.294346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.294346 (E_RNA) where: Base-Base interactions energy: -539.124 where: short stacking energy: -237.195 Base-Backbone interact. energy: -1.093 local terms energy: -251.076812 where: bonds (distance) C4'-P energy: -48.522 bonds (distance) P-C4' energy: -49.204 flat angles C4'-P-C4' energy: -55.127 flat angles P-C4'-P energy: -31.740 tors. eta vs tors. theta energy: -66.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -681.381682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.381682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.381682 (E_RNA) where: Base-Base interactions energy: -449.202 where: short stacking energy: -207.203 Base-Backbone interact. energy: -1.500 local terms energy: -230.679389 where: bonds (distance) C4'-P energy: -40.506 bonds (distance) P-C4' energy: -47.408 flat angles C4'-P-C4' energy: -53.849 flat angles P-C4'-P energy: -33.158 tors. eta vs tors. theta energy: -55.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -646.489948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.489948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.489948 (E_RNA) where: Base-Base interactions energy: -417.825 where: short stacking energy: -187.645 Base-Backbone interact. energy: -0.434 local terms energy: -228.230614 where: bonds (distance) C4'-P energy: -56.057 bonds (distance) P-C4' energy: -47.656 flat angles C4'-P-C4' energy: -45.364 flat angles P-C4'-P energy: -32.301 tors. eta vs tors. theta energy: -46.853 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: 1 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -485.986758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.986758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.986758 (E_RNA) where: Base-Base interactions energy: -285.989 where: short stacking energy: -167.624 Base-Backbone interact. energy: 0.306 local terms energy: -200.303095 where: bonds (distance) C4'-P energy: -34.391 bonds (distance) P-C4' energy: -45.553 flat angles C4'-P-C4' energy: -45.460 flat angles P-C4'-P energy: -35.738 tors. eta vs tors. theta energy: -39.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -411.853992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.853992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.853992 (E_RNA) where: Base-Base interactions energy: -228.969 where: short stacking energy: -122.446 Base-Backbone interact. energy: 0.066 local terms energy: -182.951512 where: bonds (distance) C4'-P energy: -47.534 bonds (distance) P-C4' energy: -42.989 flat angles C4'-P-C4' energy: -40.916 flat angles P-C4'-P energy: -25.967 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: 9, replica: 7 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -354.747963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.747963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.747963 (E_RNA) where: Base-Base interactions energy: -182.970 where: short stacking energy: -105.317 Base-Backbone interact. energy: -0.572 local terms energy: -171.205502 where: bonds (distance) C4'-P energy: -43.921 bonds (distance) P-C4' energy: -39.433 flat angles C4'-P-C4' energy: -40.881 flat angles P-C4'-P energy: -26.512 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: 10, replica: 4 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -211.073728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.073728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.073728 (E_RNA) where: Base-Base interactions energy: -78.539 where: short stacking energy: -74.784 Base-Backbone interact. energy: -0.459 local terms energy: -132.076062 where: bonds (distance) C4'-P energy: -29.828 bonds (distance) P-C4' energy: -41.920 flat angles C4'-P-C4' energy: -33.743 flat angles P-C4'-P energy: -17.120 tors. eta vs tors. theta energy: -9.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -868.551056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.551056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.551056 (E_RNA) where: Base-Base interactions energy: -603.875 where: short stacking energy: -268.178 Base-Backbone interact. energy: 1.018 local terms energy: -265.694152 where: bonds (distance) C4'-P energy: -52.496 bonds (distance) P-C4' energy: -53.961 flat angles C4'-P-C4' energy: -48.769 flat angles P-C4'-P energy: -34.898 tors. eta vs tors. theta energy: -75.570 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: 2, replica: 3 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -878.418040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.418040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.418040 (E_RNA) where: Base-Base interactions energy: -613.692 where: short stacking energy: -258.122 Base-Backbone interact. energy: -1.355 local terms energy: -263.370997 where: bonds (distance) C4'-P energy: -44.111 bonds (distance) P-C4' energy: -55.425 flat angles C4'-P-C4' energy: -53.208 flat angles P-C4'-P energy: -39.283 tors. eta vs tors. theta energy: -71.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -827.405789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.405789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.405789 (E_RNA) where: Base-Base interactions energy: -576.898 where: short stacking energy: -247.070 Base-Backbone interact. energy: -1.335 local terms energy: -249.172357 where: bonds (distance) C4'-P energy: -42.723 bonds (distance) P-C4' energy: -54.198 flat angles C4'-P-C4' energy: -50.389 flat angles P-C4'-P energy: -33.167 tors. eta vs tors. theta energy: -68.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -797.636020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.636020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.636020 (E_RNA) where: Base-Base interactions energy: -543.261 where: short stacking energy: -227.326 Base-Backbone interact. energy: -1.047 local terms energy: -253.327097 where: bonds (distance) C4'-P energy: -38.215 bonds (distance) P-C4' energy: -52.184 flat angles C4'-P-C4' energy: -55.885 flat angles P-C4'-P energy: -41.731 tors. eta vs tors. theta energy: -65.313 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: 5 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -665.804404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.804404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.804404 (E_RNA) where: Base-Base interactions energy: -424.370 where: short stacking energy: -195.683 Base-Backbone interact. energy: -0.980 local terms energy: -240.454616 where: bonds (distance) C4'-P energy: -49.896 bonds (distance) P-C4' energy: -53.690 flat angles C4'-P-C4' energy: -48.434 flat angles P-C4'-P energy: -36.108 tors. eta vs tors. theta energy: -52.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -659.777890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.777890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.777890 (E_RNA) where: Base-Base interactions energy: -437.500 where: short stacking energy: -179.556 Base-Backbone interact. energy: -1.040 local terms energy: -221.237489 where: bonds (distance) C4'-P energy: -48.544 bonds (distance) P-C4' energy: -44.740 flat angles C4'-P-C4' energy: -49.530 flat angles P-C4'-P energy: -25.664 tors. eta vs tors. theta energy: -52.760 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: 2 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -461.871881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.871881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.871881 (E_RNA) where: Base-Base interactions energy: -264.633 where: short stacking energy: -142.019 Base-Backbone interact. energy: -0.890 local terms energy: -196.349325 where: bonds (distance) C4'-P energy: -53.219 bonds (distance) P-C4' energy: -50.752 flat angles C4'-P-C4' energy: -36.195 flat angles P-C4'-P energy: -27.809 tors. eta vs tors. theta energy: -28.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -473.900909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.900909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.900909 (E_RNA) where: Base-Base interactions energy: -284.621 where: short stacking energy: -119.177 Base-Backbone interact. energy: -1.355 local terms energy: -187.924033 where: bonds (distance) C4'-P energy: -41.260 bonds (distance) P-C4' energy: -41.793 flat angles C4'-P-C4' energy: -49.145 flat angles P-C4'-P energy: -25.895 tors. eta vs tors. theta energy: -29.831 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: 7 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -369.342051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.342051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.342051 (E_RNA) where: Base-Base interactions energy: -198.025 where: short stacking energy: -117.769 Base-Backbone interact. energy: 0.096 local terms energy: -171.412806 where: bonds (distance) C4'-P energy: -35.885 bonds (distance) P-C4' energy: -47.975 flat angles C4'-P-C4' energy: -39.930 flat angles P-C4'-P energy: -32.508 tors. eta vs tors. theta energy: -15.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -237.377867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.377867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.377867 (E_RNA) where: Base-Base interactions energy: -90.079 where: short stacking energy: -66.626 Base-Backbone interact. energy: 0.545 local terms energy: -147.843923 where: bonds (distance) C4'-P energy: -39.886 bonds (distance) P-C4' energy: -51.518 flat angles C4'-P-C4' energy: -42.044 flat angles P-C4'-P energy: -19.281 tors. eta vs tors. theta energy: 4.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -865.931870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.931870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.931870 (E_RNA) where: Base-Base interactions energy: -593.676 where: short stacking energy: -260.332 Base-Backbone interact. energy: 0.289 local terms energy: -272.544032 where: bonds (distance) C4'-P energy: -48.867 bonds (distance) P-C4' energy: -51.857 flat angles C4'-P-C4' energy: -57.963 flat angles P-C4'-P energy: -39.879 tors. eta vs tors. theta energy: -73.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -875.989051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.989051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.989051 (E_RNA) where: Base-Base interactions energy: -619.913 where: short stacking energy: -242.087 Base-Backbone interact. energy: -2.070 local terms energy: -254.006546 where: bonds (distance) C4'-P energy: -45.958 bonds (distance) P-C4' energy: -51.268 flat angles C4'-P-C4' energy: -57.192 flat angles P-C4'-P energy: -35.696 tors. eta vs tors. theta energy: -63.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -839.464272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.464272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.464272 (E_RNA) where: Base-Base interactions energy: -579.524 where: short stacking energy: -241.649 Base-Backbone interact. energy: -1.512 local terms energy: -258.428550 where: bonds (distance) C4'-P energy: -55.130 bonds (distance) P-C4' energy: -56.356 flat angles C4'-P-C4' energy: -47.924 flat angles P-C4'-P energy: -31.859 tors. eta vs tors. theta energy: -67.159 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: 383 Temperature: 1.050000 Total energy: -813.735709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.735709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.735709 (E_RNA) where: Base-Base interactions energy: -560.311 where: short stacking energy: -240.143 Base-Backbone interact. energy: -0.146 local terms energy: -253.279059 where: bonds (distance) C4'-P energy: -42.864 bonds (distance) P-C4' energy: -53.390 flat angles C4'-P-C4' energy: -51.594 flat angles P-C4'-P energy: -39.936 tors. eta vs tors. theta energy: -65.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -690.660802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.660802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.660802 (E_RNA) where: Base-Base interactions energy: -453.327 where: short stacking energy: -205.137 Base-Backbone interact. energy: -3.110 local terms energy: -234.223824 where: bonds (distance) C4'-P energy: -47.319 bonds (distance) P-C4' energy: -48.466 flat angles C4'-P-C4' energy: -43.744 flat angles P-C4'-P energy: -37.402 tors. eta vs tors. theta energy: -57.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -675.865028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.865028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.865028 (E_RNA) where: Base-Base interactions energy: -441.981 where: short stacking energy: -195.365 Base-Backbone interact. energy: -1.144 local terms energy: -232.740186 where: bonds (distance) C4'-P energy: -45.996 bonds (distance) P-C4' energy: -53.413 flat angles C4'-P-C4' energy: -51.150 flat angles P-C4'-P energy: -34.332 tors. eta vs tors. theta energy: -47.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -446.170176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.170176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.170176 (E_RNA) where: Base-Base interactions energy: -261.185 where: short stacking energy: -135.826 Base-Backbone interact. energy: 1.709 local terms energy: -186.693679 where: bonds (distance) C4'-P energy: -50.068 bonds (distance) P-C4' energy: -40.520 flat angles C4'-P-C4' energy: -40.094 flat angles P-C4'-P energy: -29.401 tors. eta vs tors. theta energy: -26.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -471.491780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.491780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.491780 (E_RNA) where: Base-Base interactions energy: -273.453 where: short stacking energy: -124.756 Base-Backbone interact. energy: -1.341 local terms energy: -196.697671 where: bonds (distance) C4'-P energy: -44.193 bonds (distance) P-C4' energy: -48.579 flat angles C4'-P-C4' energy: -52.901 flat angles P-C4'-P energy: -22.990 tors. eta vs tors. theta energy: -28.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -363.782500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.782500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.782500 (E_RNA) where: Base-Base interactions energy: -203.991 where: short stacking energy: -105.807 Base-Backbone interact. energy: -0.648 local terms energy: -159.142767 where: bonds (distance) C4'-P energy: -37.656 bonds (distance) P-C4' energy: -34.200 flat angles C4'-P-C4' energy: -45.904 flat angles P-C4'-P energy: -20.451 tors. eta vs tors. theta energy: -20.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -226.950637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.950637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.950637 (E_RNA) where: Base-Base interactions energy: -72.518 where: short stacking energy: -60.873 Base-Backbone interact. energy: -1.274 local terms energy: -153.159240 where: bonds (distance) C4'-P energy: -44.363 bonds (distance) P-C4' energy: -41.208 flat angles C4'-P-C4' energy: -48.874 flat angles P-C4'-P energy: -26.229 tors. eta vs tors. theta energy: 7.514 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: 3 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -901.057201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.057201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.057201 (E_RNA) where: Base-Base interactions energy: -637.545 where: short stacking energy: -254.572 Base-Backbone interact. energy: -1.711 local terms energy: -261.801477 where: bonds (distance) C4'-P energy: -48.688 bonds (distance) P-C4' energy: -52.571 flat angles C4'-P-C4' energy: -50.729 flat angles P-C4'-P energy: -39.612 tors. eta vs tors. theta energy: -70.201 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: 10 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -845.152909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.152909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.152909 (E_RNA) where: Base-Base interactions energy: -588.884 where: short stacking energy: -257.947 Base-Backbone interact. energy: -1.547 local terms energy: -254.721802 where: bonds (distance) C4'-P energy: -49.455 bonds (distance) P-C4' energy: -49.418 flat angles C4'-P-C4' energy: -48.267 flat angles P-C4'-P energy: -40.266 tors. eta vs tors. theta energy: -67.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -849.642789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.642789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.642789 (E_RNA) where: Base-Base interactions energy: -595.982 where: short stacking energy: -268.202 Base-Backbone interact. energy: -2.303 local terms energy: -251.357779 where: bonds (distance) C4'-P energy: -42.989 bonds (distance) P-C4' energy: -50.820 flat angles C4'-P-C4' energy: -48.602 flat angles P-C4'-P energy: -37.387 tors. eta vs tors. theta energy: -71.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -798.388946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.388946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.388946 (E_RNA) where: Base-Base interactions energy: -548.345 where: short stacking energy: -224.435 Base-Backbone interact. energy: -0.805 local terms energy: -249.238941 where: bonds (distance) C4'-P energy: -50.042 bonds (distance) P-C4' energy: -51.233 flat angles C4'-P-C4' energy: -52.061 flat angles P-C4'-P energy: -31.522 tors. eta vs tors. theta energy: -64.381 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: 6 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -691.643877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.643877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.643877 (E_RNA) where: Base-Base interactions energy: -456.023 where: short stacking energy: -206.497 Base-Backbone interact. energy: 1.283 local terms energy: -236.903904 where: bonds (distance) C4'-P energy: -40.557 bonds (distance) P-C4' energy: -56.700 flat angles C4'-P-C4' energy: -50.923 flat angles P-C4'-P energy: -33.136 tors. eta vs tors. theta energy: -55.589 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: 384 Temperature: 1.150000 Total energy: -637.670032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.670032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.670032 (E_RNA) where: Base-Base interactions energy: -420.802 where: short stacking energy: -194.876 Base-Backbone interact. energy: -0.807 local terms energy: -216.060850 where: bonds (distance) C4'-P energy: -32.333 bonds (distance) P-C4' energy: -46.332 flat angles C4'-P-C4' energy: -55.071 flat angles P-C4'-P energy: -36.610 tors. eta vs tors. theta energy: -45.715 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: 7, replica: 1 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -494.065696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.065696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.065696 (E_RNA) where: Base-Base interactions energy: -278.640 where: short stacking energy: -148.126 Base-Backbone interact. energy: 0.173 local terms energy: -215.598555 where: bonds (distance) C4'-P energy: -48.556 bonds (distance) P-C4' energy: -54.030 flat angles C4'-P-C4' energy: -52.692 flat angles P-C4'-P energy: -22.102 tors. eta vs tors. theta energy: -38.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -416.511232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.511232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.511232 (E_RNA) where: Base-Base interactions energy: -239.103 where: short stacking energy: -124.187 Base-Backbone interact. energy: -0.143 local terms energy: -177.265110 where: bonds (distance) C4'-P energy: -35.756 bonds (distance) P-C4' energy: -42.247 flat angles C4'-P-C4' energy: -47.355 flat angles P-C4'-P energy: -20.359 tors. eta vs tors. theta energy: -31.548 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: 9, replica: 7 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -339.519948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.519948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.519948 (E_RNA) where: Base-Base interactions energy: -186.883 where: short stacking energy: -96.690 Base-Backbone interact. energy: 1.966 local terms energy: -154.603073 where: bonds (distance) C4'-P energy: -47.652 bonds (distance) P-C4' energy: -45.164 flat angles C4'-P-C4' energy: -37.251 flat angles P-C4'-P energy: -21.051 tors. eta vs tors. theta energy: -3.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -232.594362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.594362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.594362 (E_RNA) where: Base-Base interactions energy: -76.174 where: short stacking energy: -61.401 Base-Backbone interact. energy: -0.702 local terms energy: -155.718001 where: bonds (distance) C4'-P energy: -42.362 bonds (distance) P-C4' energy: -49.265 flat angles C4'-P-C4' energy: -36.798 flat angles P-C4'-P energy: -26.500 tors. eta vs tors. theta energy: -0.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -902.605275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.605275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.605275 (E_RNA) where: Base-Base interactions energy: -641.067 where: short stacking energy: -250.416 Base-Backbone interact. energy: -1.326 local terms energy: -260.211705 where: bonds (distance) C4'-P energy: -51.683 bonds (distance) P-C4' energy: -50.744 flat angles C4'-P-C4' energy: -59.003 flat angles P-C4'-P energy: -33.048 tors. eta vs tors. theta energy: -65.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -864.669387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.669387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.669387 (E_RNA) where: Base-Base interactions energy: -605.102 where: short stacking energy: -255.284 Base-Backbone interact. energy: -1.973 local terms energy: -257.594326 where: bonds (distance) C4'-P energy: -41.497 bonds (distance) P-C4' energy: -54.686 flat angles C4'-P-C4' energy: -58.009 flat angles P-C4'-P energy: -34.345 tors. eta vs tors. theta energy: -69.058 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: 10 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -851.299673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.299673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.299673 (E_RNA) where: Base-Base interactions energy: -589.714 where: short stacking energy: -268.597 Base-Backbone interact. energy: -0.136 local terms energy: -261.449950 where: bonds (distance) C4'-P energy: -49.555 bonds (distance) P-C4' energy: -42.905 flat angles C4'-P-C4' energy: -57.059 flat angles P-C4'-P energy: -35.457 tors. eta vs tors. theta energy: -76.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -809.153720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.153720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.153720 (E_RNA) where: Base-Base interactions energy: -558.690 where: short stacking energy: -244.597 Base-Backbone interact. energy: -0.753 local terms energy: -249.710787 where: bonds (distance) C4'-P energy: -48.670 bonds (distance) P-C4' energy: -48.747 flat angles C4'-P-C4' energy: -50.050 flat angles P-C4'-P energy: -34.103 tors. eta vs tors. theta energy: -68.141 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: 5, replica: 6 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -681.417598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.417598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.417598 (E_RNA) where: Base-Base interactions energy: -455.998 where: short stacking energy: -202.164 Base-Backbone interact. energy: 0.910 local terms energy: -226.329287 where: bonds (distance) C4'-P energy: -44.125 bonds (distance) P-C4' energy: -49.112 flat angles C4'-P-C4' energy: -45.209 flat angles P-C4'-P energy: -38.698 tors. eta vs tors. theta energy: -49.185 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: 5 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -682.669173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.669173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.669173 (E_RNA) where: Base-Base interactions energy: -457.021 where: short stacking energy: -212.595 Base-Backbone interact. energy: -0.410 local terms energy: -225.238393 where: bonds (distance) C4'-P energy: -46.626 bonds (distance) P-C4' energy: -51.548 flat angles C4'-P-C4' energy: -45.541 flat angles P-C4'-P energy: -31.543 tors. eta vs tors. theta energy: -49.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -507.587534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.587534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.587534 (E_RNA) where: Base-Base interactions energy: -304.768 where: short stacking energy: -165.409 Base-Backbone interact. energy: 0.746 local terms energy: -203.565189 where: bonds (distance) C4'-P energy: -42.599 bonds (distance) P-C4' energy: -48.089 flat angles C4'-P-C4' energy: -44.562 flat angles P-C4'-P energy: -25.946 tors. eta vs tors. theta energy: -42.369 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: 2 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -422.070789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.070789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.070789 (E_RNA) where: Base-Base interactions energy: -240.484 where: short stacking energy: -133.430 Base-Backbone interact. energy: -0.479 local terms energy: -181.107237 where: bonds (distance) C4'-P energy: -34.630 bonds (distance) P-C4' energy: -47.328 flat angles C4'-P-C4' energy: -41.036 flat angles P-C4'-P energy: -27.453 tors. eta vs tors. theta energy: -30.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -365.223731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.223731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.223731 (E_RNA) where: Base-Base interactions energy: -190.923 where: short stacking energy: -111.848 Base-Backbone interact. energy: 0.530 local terms energy: -174.830985 where: bonds (distance) C4'-P energy: -38.122 bonds (distance) P-C4' energy: -42.185 flat angles C4'-P-C4' energy: -43.344 flat angles P-C4'-P energy: -28.166 tors. eta vs tors. theta energy: -23.014 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: 4 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -223.027134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.027134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.027134 (E_RNA) where: Base-Base interactions energy: -83.716 where: short stacking energy: -73.765 Base-Backbone interact. energy: -0.845 local terms energy: -138.465745 where: bonds (distance) C4'-P energy: -42.307 bonds (distance) P-C4' energy: -51.722 flat angles C4'-P-C4' energy: -26.517 flat angles P-C4'-P energy: -23.401 tors. eta vs tors. theta energy: 5.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -890.163274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.163274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.163274 (E_RNA) where: Base-Base interactions energy: -609.532 where: short stacking energy: -270.344 Base-Backbone interact. energy: -1.432 local terms energy: -279.199556 where: bonds (distance) C4'-P energy: -54.684 bonds (distance) P-C4' energy: -50.645 flat angles C4'-P-C4' energy: -60.097 flat angles P-C4'-P energy: -41.252 tors. eta vs tors. theta energy: -72.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -876.953882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.953882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.953882 (E_RNA) where: Base-Base interactions energy: -619.055 where: short stacking energy: -251.263 Base-Backbone interact. energy: -1.272 local terms energy: -256.627501 where: bonds (distance) C4'-P energy: -48.022 bonds (distance) P-C4' energy: -46.264 flat angles C4'-P-C4' energy: -61.884 flat angles P-C4'-P energy: -33.871 tors. eta vs tors. theta energy: -66.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -857.200932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.200932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.200932 (E_RNA) where: Base-Base interactions energy: -584.621 where: short stacking energy: -252.331 Base-Backbone interact. energy: 2.128 local terms energy: -274.707574 where: bonds (distance) C4'-P energy: -51.712 bonds (distance) P-C4' energy: -51.382 flat angles C4'-P-C4' energy: -58.760 flat angles P-C4'-P energy: -42.315 tors. eta vs tors. theta energy: -70.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -805.318193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.318193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.318193 (E_RNA) where: Base-Base interactions energy: -556.162 where: short stacking energy: -237.041 Base-Backbone interact. energy: -0.244 local terms energy: -248.912343 where: bonds (distance) C4'-P energy: -53.187 bonds (distance) P-C4' energy: -41.482 flat angles C4'-P-C4' energy: -51.806 flat angles P-C4'-P energy: -34.986 tors. eta vs tors. theta energy: -67.451 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: 5 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -691.283883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.283883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.283883 (E_RNA) where: Base-Base interactions energy: -456.040 where: short stacking energy: -218.677 Base-Backbone interact. energy: -0.595 local terms energy: -234.648347 where: bonds (distance) C4'-P energy: -45.688 bonds (distance) P-C4' energy: -47.368 flat angles C4'-P-C4' energy: -56.870 flat angles P-C4'-P energy: -27.399 tors. eta vs tors. theta energy: -57.323 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: 386 Temperature: 1.150000 Total energy: -663.056936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.056936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.056936 (E_RNA) where: Base-Base interactions energy: -450.239 where: short stacking energy: -198.330 Base-Backbone interact. energy: 1.486 local terms energy: -214.303890 where: bonds (distance) C4'-P energy: -43.330 bonds (distance) P-C4' energy: -34.853 flat angles C4'-P-C4' energy: -55.462 flat angles P-C4'-P energy: -23.343 tors. eta vs tors. theta energy: -57.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -507.023716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.023716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.023716 (E_RNA) where: Base-Base interactions energy: -318.232 where: short stacking energy: -172.305 Base-Backbone interact. energy: 3.658 local terms energy: -192.449091 where: bonds (distance) C4'-P energy: -36.977 bonds (distance) P-C4' energy: -47.557 flat angles C4'-P-C4' energy: -42.904 flat angles P-C4'-P energy: -31.795 tors. eta vs tors. theta energy: -33.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -407.541548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.541548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.541548 (E_RNA) where: Base-Base interactions energy: -220.210 where: short stacking energy: -107.007 Base-Backbone interact. energy: -1.238 local terms energy: -186.094041 where: bonds (distance) C4'-P energy: -45.128 bonds (distance) P-C4' energy: -54.992 flat angles C4'-P-C4' energy: -43.206 flat angles P-C4'-P energy: -35.001 tors. eta vs tors. theta energy: -7.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -367.959669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.959669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.959669 (E_RNA) where: Base-Base interactions energy: -202.088 where: short stacking energy: -104.569 Base-Backbone interact. energy: -0.166 local terms energy: -165.705273 where: bonds (distance) C4'-P energy: -43.081 bonds (distance) P-C4' energy: -45.547 flat angles C4'-P-C4' energy: -40.919 flat angles P-C4'-P energy: -28.095 tors. eta vs tors. theta energy: -8.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -257.957107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.957107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.957107 (E_RNA) where: Base-Base interactions energy: -117.617 where: short stacking energy: -78.974 Base-Backbone interact. energy: -1.960 local terms energy: -138.380093 where: bonds (distance) C4'-P energy: -39.492 bonds (distance) P-C4' energy: -41.902 flat angles C4'-P-C4' energy: -38.587 flat angles P-C4'-P energy: -21.238 tors. eta vs tors. theta energy: 2.838 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: 1, replica: 8 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -890.934174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.934174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.934174 (E_RNA) where: Base-Base interactions energy: -621.435 where: short stacking energy: -259.960 Base-Backbone interact. energy: -0.238 local terms energy: -269.260445 where: bonds (distance) C4'-P energy: -50.785 bonds (distance) P-C4' energy: -43.477 flat angles C4'-P-C4' energy: -60.136 flat angles P-C4'-P energy: -42.989 tors. eta vs tors. theta energy: -71.874 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: 3 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -875.855662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.855662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.855662 (E_RNA) where: Base-Base interactions energy: -611.800 where: short stacking energy: -253.224 Base-Backbone interact. energy: -1.199 local terms energy: -262.856735 where: bonds (distance) C4'-P energy: -49.611 bonds (distance) P-C4' energy: -42.719 flat angles C4'-P-C4' energy: -58.913 flat angles P-C4'-P energy: -39.349 tors. eta vs tors. theta energy: -72.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -835.063462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.063462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.063462 (E_RNA) where: Base-Base interactions energy: -564.996 where: short stacking energy: -243.486 Base-Backbone interact. energy: -1.018 local terms energy: -269.049698 where: bonds (distance) C4'-P energy: -53.964 bonds (distance) P-C4' energy: -51.988 flat angles C4'-P-C4' energy: -57.539 flat angles P-C4'-P energy: -42.182 tors. eta vs tors. theta energy: -63.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -752.130260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.130260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.130260 (E_RNA) where: Base-Base interactions energy: -515.489 where: short stacking energy: -230.351 Base-Backbone interact. energy: -0.773 local terms energy: -235.869137 where: bonds (distance) C4'-P energy: -50.055 bonds (distance) P-C4' energy: -34.693 flat angles C4'-P-C4' energy: -61.200 flat angles P-C4'-P energy: -30.375 tors. eta vs tors. theta energy: -59.547 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: 5, replica: 5 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -681.834203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.834203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.834203 (E_RNA) where: Base-Base interactions energy: -444.670 where: short stacking energy: -196.258 Base-Backbone interact. energy: -1.094 local terms energy: -236.070636 where: bonds (distance) C4'-P energy: -52.659 bonds (distance) P-C4' energy: -47.087 flat angles C4'-P-C4' energy: -48.400 flat angles P-C4'-P energy: -31.011 tors. eta vs tors. theta energy: -56.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -667.770072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.770072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.770072 (E_RNA) where: Base-Base interactions energy: -454.226 where: short stacking energy: -198.444 Base-Backbone interact. energy: -0.257 local terms energy: -213.286885 where: bonds (distance) C4'-P energy: -32.246 bonds (distance) P-C4' energy: -51.154 flat angles C4'-P-C4' energy: -48.545 flat angles P-C4'-P energy: -20.857 tors. eta vs tors. theta energy: -60.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -518.295103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.295103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.295103 (E_RNA) where: Base-Base interactions energy: -324.901 where: short stacking energy: -166.901 Base-Backbone interact. energy: -1.521 local terms energy: -191.873041 where: bonds (distance) C4'-P energy: -37.091 bonds (distance) P-C4' energy: -46.669 flat angles C4'-P-C4' energy: -38.232 flat angles P-C4'-P energy: -20.686 tors. eta vs tors. theta energy: -49.196 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: 387 Temperature: 1.250000 Total energy: -356.525297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.525297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.525297 (E_RNA) where: Base-Base interactions energy: -193.487 where: short stacking energy: -98.044 Base-Backbone interact. energy: -0.471 local terms energy: -162.567232 where: bonds (distance) C4'-P energy: -42.148 bonds (distance) P-C4' energy: -55.132 flat angles C4'-P-C4' energy: -42.478 flat angles P-C4'-P energy: -14.499 tors. eta vs tors. theta energy: -8.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -398.568551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.568551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.568551 (E_RNA) where: Base-Base interactions energy: -226.597 where: short stacking energy: -92.406 Base-Backbone interact. energy: -0.698 local terms energy: -171.273613 where: bonds (distance) C4'-P energy: -45.391 bonds (distance) P-C4' energy: -41.022 flat angles C4'-P-C4' energy: -48.760 flat angles P-C4'-P energy: -20.426 tors. eta vs tors. theta energy: -15.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -259.745396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.745396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.745396 (E_RNA) where: Base-Base interactions energy: -117.592 where: short stacking energy: -86.533 Base-Backbone interact. energy: -0.213 local terms energy: -141.940484 where: bonds (distance) C4'-P energy: -40.973 bonds (distance) P-C4' energy: -37.677 flat angles C4'-P-C4' energy: -36.942 flat angles P-C4'-P energy: -33.644 tors. eta vs tors. theta energy: 7.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -890.223663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.223663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.223663 (E_RNA) where: Base-Base interactions energy: -603.009 where: short stacking energy: -255.038 Base-Backbone interact. energy: -0.868 local terms energy: -286.346380 where: bonds (distance) C4'-P energy: -55.746 bonds (distance) P-C4' energy: -53.861 flat angles C4'-P-C4' energy: -60.064 flat angles P-C4'-P energy: -40.670 tors. eta vs tors. theta energy: -76.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -878.624018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.624018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.624018 (E_RNA) where: Base-Base interactions energy: -606.778 where: short stacking energy: -262.270 Base-Backbone interact. energy: -1.778 local terms energy: -270.068368 where: bonds (distance) C4'-P energy: -56.083 bonds (distance) P-C4' energy: -51.869 flat angles C4'-P-C4' energy: -54.529 flat angles P-C4'-P energy: -36.262 tors. eta vs tors. theta energy: -71.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -826.029559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.029559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.029559 (E_RNA) where: Base-Base interactions energy: -586.754 where: short stacking energy: -265.396 Base-Backbone interact. energy: 0.554 local terms energy: -239.829761 where: bonds (distance) C4'-P energy: -34.836 bonds (distance) P-C4' energy: -40.671 flat angles C4'-P-C4' energy: -57.907 flat angles P-C4'-P energy: -33.484 tors. eta vs tors. theta energy: -72.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -790.745781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.745781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.745781 (E_RNA) where: Base-Base interactions energy: -524.196 where: short stacking energy: -244.367 Base-Backbone interact. energy: -0.955 local terms energy: -265.594331 where: bonds (distance) C4'-P energy: -46.654 bonds (distance) P-C4' energy: -46.336 flat angles C4'-P-C4' energy: -54.356 flat angles P-C4'-P energy: -41.086 tors. eta vs tors. theta energy: -77.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -685.756740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.756740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.756740 (E_RNA) where: Base-Base interactions energy: -461.812 where: short stacking energy: -199.073 Base-Backbone interact. energy: -1.512 local terms energy: -222.432907 where: bonds (distance) C4'-P energy: -48.627 bonds (distance) P-C4' energy: -50.376 flat angles C4'-P-C4' energy: -51.516 flat angles P-C4'-P energy: -21.327 tors. eta vs tors. theta energy: -50.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -640.493679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.493679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.493679 (E_RNA) where: Base-Base interactions energy: -427.473 where: short stacking energy: -186.701 Base-Backbone interact. energy: -0.655 local terms energy: -212.365436 where: bonds (distance) C4'-P energy: -42.158 bonds (distance) P-C4' energy: -42.262 flat angles C4'-P-C4' energy: -49.635 flat angles P-C4'-P energy: -32.566 tors. eta vs tors. theta energy: -45.745 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: 1 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -488.286435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.286435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.286435 (E_RNA) where: Base-Base interactions energy: -292.124 where: short stacking energy: -161.893 Base-Backbone interact. energy: -0.284 local terms energy: -195.877782 where: bonds (distance) C4'-P energy: -42.178 bonds (distance) P-C4' energy: -46.758 flat angles C4'-P-C4' energy: -43.141 flat angles P-C4'-P energy: -26.244 tors. eta vs tors. theta energy: -37.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -360.056415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.056415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.056415 (E_RNA) where: Base-Base interactions energy: -198.776 where: short stacking energy: -109.141 Base-Backbone interact. energy: -0.804 local terms energy: -160.475523 where: bonds (distance) C4'-P energy: -41.944 bonds (distance) P-C4' energy: -33.027 flat angles C4'-P-C4' energy: -45.365 flat angles P-C4'-P energy: -30.163 tors. eta vs tors. theta energy: -9.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -387.728909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.728909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.728909 (E_RNA) where: Base-Base interactions energy: -202.455 where: short stacking energy: -107.139 Base-Backbone interact. energy: 0.418 local terms energy: -185.692619 where: bonds (distance) C4'-P energy: -41.238 bonds (distance) P-C4' energy: -52.926 flat angles C4'-P-C4' energy: -48.022 flat angles P-C4'-P energy: -27.447 tors. eta vs tors. theta energy: -16.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -276.206498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.206498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.206498 (E_RNA) where: Base-Base interactions energy: -123.788 where: short stacking energy: -85.835 Base-Backbone interact. energy: -0.555 local terms energy: -151.863957 where: bonds (distance) C4'-P energy: -43.019 bonds (distance) P-C4' energy: -36.336 flat angles C4'-P-C4' energy: -35.301 flat angles P-C4'-P energy: -18.393 tors. eta vs tors. theta energy: -18.816 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: 3 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -897.854565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.854565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.854565 (E_RNA) where: Base-Base interactions energy: -617.974 where: short stacking energy: -261.773 Base-Backbone interact. energy: -1.696 local terms energy: -278.184578 where: bonds (distance) C4'-P energy: -49.664 bonds (distance) P-C4' energy: -59.439 flat angles C4'-P-C4' energy: -55.598 flat angles P-C4'-P energy: -39.986 tors. eta vs tors. theta energy: -73.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -875.068258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.068258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.068258 (E_RNA) where: Base-Base interactions energy: -607.980 where: short stacking energy: -270.661 Base-Backbone interact. energy: 0.213 local terms energy: -267.301177 where: bonds (distance) C4'-P energy: -49.015 bonds (distance) P-C4' energy: -51.287 flat angles C4'-P-C4' energy: -53.939 flat angles P-C4'-P energy: -38.544 tors. eta vs tors. theta energy: -74.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -819.510886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.510886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.510886 (E_RNA) where: Base-Base interactions energy: -564.667 where: short stacking energy: -248.396 Base-Backbone interact. energy: -0.871 local terms energy: -253.973584 where: bonds (distance) C4'-P energy: -38.826 bonds (distance) P-C4' energy: -50.496 flat angles C4'-P-C4' energy: -57.275 flat angles P-C4'-P energy: -40.358 tors. eta vs tors. theta energy: -67.019 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: 9 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -801.387018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.387018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.387018 (E_RNA) where: Base-Base interactions energy: -549.602 where: short stacking energy: -247.425 Base-Backbone interact. energy: -0.908 local terms energy: -250.876595 where: bonds (distance) C4'-P energy: -43.194 bonds (distance) P-C4' energy: -49.082 flat angles C4'-P-C4' energy: -50.864 flat angles P-C4'-P energy: -37.737 tors. eta vs tors. theta energy: -69.999 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: 5 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -668.948082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.948082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.948082 (E_RNA) where: Base-Base interactions energy: -430.909 where: short stacking energy: -207.672 Base-Backbone interact. energy: 2.200 local terms energy: -240.239569 where: bonds (distance) C4'-P energy: -46.688 bonds (distance) P-C4' energy: -57.090 flat angles C4'-P-C4' energy: -46.930 flat angles P-C4'-P energy: -34.477 tors. eta vs tors. theta energy: -55.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -672.052541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.052541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.052541 (E_RNA) where: Base-Base interactions energy: -448.689 where: short stacking energy: -218.074 Base-Backbone interact. energy: -3.212 local terms energy: -220.152403 where: bonds (distance) C4'-P energy: -39.583 bonds (distance) P-C4' energy: -40.605 flat angles C4'-P-C4' energy: -45.697 flat angles P-C4'-P energy: -29.063 tors. eta vs tors. theta energy: -65.205 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: 1 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -456.580425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.580425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.580425 (E_RNA) where: Base-Base interactions energy: -264.970 where: short stacking energy: -120.420 Base-Backbone interact. energy: 0.184 local terms energy: -191.794515 where: bonds (distance) C4'-P energy: -49.030 bonds (distance) P-C4' energy: -47.039 flat angles C4'-P-C4' energy: -43.784 flat angles P-C4'-P energy: -25.905 tors. eta vs tors. theta energy: -26.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -405.370767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.370767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.370767 (E_RNA) where: Base-Base interactions energy: -214.561 where: short stacking energy: -115.442 Base-Backbone interact. energy: -0.512 local terms energy: -190.297839 where: bonds (distance) C4'-P energy: -49.347 bonds (distance) P-C4' energy: -57.780 flat angles C4'-P-C4' energy: -36.553 flat angles P-C4'-P energy: -29.985 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: 7 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -314.270229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.270229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.270229 (E_RNA) where: Base-Base interactions energy: -174.798 where: short stacking energy: -103.296 Base-Backbone interact. energy: 2.765 local terms energy: -142.236620 where: bonds (distance) C4'-P energy: -48.594 bonds (distance) P-C4' energy: -34.170 flat angles C4'-P-C4' energy: -33.693 flat angles P-C4'-P energy: -14.168 tors. eta vs tors. theta energy: -11.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -221.629780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.629780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.629780 (E_RNA) where: Base-Base interactions energy: -71.446 where: short stacking energy: -62.800 Base-Backbone interact. energy: 0.493 local terms energy: -150.675839 where: bonds (distance) C4'-P energy: -46.884 bonds (distance) P-C4' energy: -44.703 flat angles C4'-P-C4' energy: -29.419 flat angles P-C4'-P energy: -30.177 tors. eta vs tors. theta energy: 0.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -909.235018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.235018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.235018 (E_RNA) where: Base-Base interactions energy: -637.262 where: short stacking energy: -266.280 Base-Backbone interact. energy: -0.320 local terms energy: -271.652975 where: bonds (distance) C4'-P energy: -48.488 bonds (distance) P-C4' energy: -53.535 flat angles C4'-P-C4' energy: -57.471 flat angles P-C4'-P energy: -40.507 tors. eta vs tors. theta energy: -71.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -879.615814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.615814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.615814 (E_RNA) where: Base-Base interactions energy: -609.044 where: short stacking energy: -253.677 Base-Backbone interact. energy: -2.509 local terms energy: -268.062366 where: bonds (distance) C4'-P energy: -49.809 bonds (distance) P-C4' energy: -53.749 flat angles C4'-P-C4' energy: -57.329 flat angles P-C4'-P energy: -36.976 tors. eta vs tors. theta energy: -70.199 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: 9 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -812.705463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.705463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.705463 (E_RNA) where: Base-Base interactions energy: -569.200 where: short stacking energy: -258.133 Base-Backbone interact. energy: 0.127 local terms energy: -243.632159 where: bonds (distance) C4'-P energy: -44.582 bonds (distance) P-C4' energy: -54.020 flat angles C4'-P-C4' energy: -54.805 flat angles P-C4'-P energy: -27.280 tors. eta vs tors. theta energy: -62.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -782.409916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.409916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.409916 (E_RNA) where: Base-Base interactions energy: -538.318 where: short stacking energy: -240.728 Base-Backbone interact. energy: -1.097 local terms energy: -242.994968 where: bonds (distance) C4'-P energy: -44.459 bonds (distance) P-C4' energy: -56.505 flat angles C4'-P-C4' energy: -39.205 flat angles P-C4'-P energy: -35.545 tors. eta vs tors. theta energy: -67.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -655.221951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.221951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.221951 (E_RNA) where: Base-Base interactions energy: -424.942 where: short stacking energy: -206.033 Base-Backbone interact. energy: -0.329 local terms energy: -229.951016 where: bonds (distance) C4'-P energy: -40.535 bonds (distance) P-C4' energy: -45.850 flat angles C4'-P-C4' energy: -49.086 flat angles P-C4'-P energy: -31.267 tors. eta vs tors. theta energy: -63.214 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: 6 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -638.601914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.601914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.601914 (E_RNA) where: Base-Base interactions energy: -426.576 where: short stacking energy: -187.434 Base-Backbone interact. energy: -1.768 local terms energy: -210.258209 where: bonds (distance) C4'-P energy: -42.652 bonds (distance) P-C4' energy: -57.402 flat angles C4'-P-C4' energy: -42.102 flat angles P-C4'-P energy: -17.867 tors. eta vs tors. theta energy: -50.234 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: 2 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -427.178546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.178546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.178546 (E_RNA) where: Base-Base interactions energy: -254.647 where: short stacking energy: -118.706 Base-Backbone interact. energy: -0.925 local terms energy: -171.607478 where: bonds (distance) C4'-P energy: -48.690 bonds (distance) P-C4' energy: -50.348 flat angles C4'-P-C4' energy: -41.523 flat angles P-C4'-P energy: -15.730 tors. eta vs tors. theta energy: -15.316 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: 8, replica: 1 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -480.380818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.380818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.380818 (E_RNA) where: Base-Base interactions energy: -292.667 where: short stacking energy: -141.019 Base-Backbone interact. energy: 1.826 local terms energy: -189.540325 where: bonds (distance) C4'-P energy: -49.826 bonds (distance) P-C4' energy: -45.289 flat angles C4'-P-C4' energy: -40.400 flat angles P-C4'-P energy: -30.951 tors. eta vs tors. theta energy: -23.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -243.083771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.083771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.083771 (E_RNA) where: Base-Base interactions energy: -94.400 where: short stacking energy: -75.163 Base-Backbone interact. energy: -0.912 local terms energy: -147.772170 where: bonds (distance) C4'-P energy: -45.498 bonds (distance) P-C4' energy: -44.475 flat angles C4'-P-C4' energy: -37.734 flat angles P-C4'-P energy: -28.954 tors. eta vs tors. theta energy: 8.889 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: 4 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -227.868839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.868839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.868839 (E_RNA) where: Base-Base interactions energy: -79.041 where: short stacking energy: -62.644 Base-Backbone interact. energy: -3.362 local terms energy: -145.465376 where: bonds (distance) C4'-P energy: -52.361 bonds (distance) P-C4' energy: -35.220 flat angles C4'-P-C4' energy: -46.319 flat angles P-C4'-P energy: -13.653 tors. eta vs tors. theta energy: 2.087 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: 3 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -892.376074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.376074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.376074 (E_RNA) where: Base-Base interactions energy: -632.214 where: short stacking energy: -271.237 Base-Backbone interact. energy: 0.020 local terms energy: -260.181589 where: bonds (distance) C4'-P energy: -46.102 bonds (distance) P-C4' energy: -47.567 flat angles C4'-P-C4' energy: -59.402 flat angles P-C4'-P energy: -31.244 tors. eta vs tors. theta energy: -75.866 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: 8 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -865.313274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.313274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.313274 (E_RNA) where: Base-Base interactions energy: -605.336 where: short stacking energy: -263.028 Base-Backbone interact. energy: 0.354 local terms energy: -260.331398 where: bonds (distance) C4'-P energy: -47.136 bonds (distance) P-C4' energy: -51.454 flat angles C4'-P-C4' energy: -60.518 flat angles P-C4'-P energy: -29.276 tors. eta vs tors. theta energy: -71.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -812.077940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.077940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.077940 (E_RNA) where: Base-Base interactions energy: -553.149 where: short stacking energy: -240.444 Base-Backbone interact. energy: -2.439 local terms energy: -256.490222 where: bonds (distance) C4'-P energy: -45.385 bonds (distance) P-C4' energy: -58.422 flat angles C4'-P-C4' energy: -51.954 flat angles P-C4'-P energy: -34.290 tors. eta vs tors. theta energy: -66.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -820.570684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.570684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.570684 (E_RNA) where: Base-Base interactions energy: -560.353 where: short stacking energy: -255.254 Base-Backbone interact. energy: -0.283 local terms energy: -259.935121 where: bonds (distance) C4'-P energy: -54.950 bonds (distance) P-C4' energy: -42.788 flat angles C4'-P-C4' energy: -48.615 flat angles P-C4'-P energy: -40.421 tors. eta vs tors. theta energy: -73.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -642.467463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.467463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.467463 (E_RNA) where: Base-Base interactions energy: -410.400 where: short stacking energy: -191.376 Base-Backbone interact. energy: 4.503 local terms energy: -236.570195 where: bonds (distance) C4'-P energy: -45.763 bonds (distance) P-C4' energy: -55.510 flat angles C4'-P-C4' energy: -48.581 flat angles P-C4'-P energy: -35.467 tors. eta vs tors. theta energy: -51.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -612.833685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.833685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.833685 (E_RNA) where: Base-Base interactions energy: -396.699 where: short stacking energy: -175.818 Base-Backbone interact. energy: 2.174 local terms energy: -218.308541 where: bonds (distance) C4'-P energy: -45.289 bonds (distance) P-C4' energy: -49.688 flat angles C4'-P-C4' energy: -43.164 flat angles P-C4'-P energy: -35.754 tors. eta vs tors. theta energy: -44.414 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: 2 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -473.423163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.423163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.423163 (E_RNA) where: Base-Base interactions energy: -278.692 where: short stacking energy: -150.914 Base-Backbone interact. energy: 0.008 local terms energy: -194.739235 where: bonds (distance) C4'-P energy: -44.200 bonds (distance) P-C4' energy: -52.194 flat angles C4'-P-C4' energy: -46.064 flat angles P-C4'-P energy: -22.476 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: 8, replica: 1 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -420.385360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.385360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.385360 (E_RNA) where: Base-Base interactions energy: -258.558 where: short stacking energy: -130.261 Base-Backbone interact. energy: 1.633 local terms energy: -163.461158 where: bonds (distance) C4'-P energy: -27.181 bonds (distance) P-C4' energy: -46.075 flat angles C4'-P-C4' energy: -47.534 flat angles P-C4'-P energy: -19.148 tors. eta vs tors. theta energy: -23.523 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: 391 Temperature: 1.300000 Total energy: -248.229958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.229958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.229958 (E_RNA) where: Base-Base interactions energy: -101.288 where: short stacking energy: -69.544 Base-Backbone interact. energy: 3.296 local terms energy: -150.238138 where: bonds (distance) C4'-P energy: -40.199 bonds (distance) P-C4' energy: -47.628 flat angles C4'-P-C4' energy: -41.923 flat angles P-C4'-P energy: -23.000 tors. eta vs tors. theta energy: 2.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -261.233267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.233267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.233267 (E_RNA) where: Base-Base interactions energy: -99.824 where: short stacking energy: -85.303 Base-Backbone interact. energy: 0.587 local terms energy: -161.996132 where: bonds (distance) C4'-P energy: -41.817 bonds (distance) P-C4' energy: -42.856 flat angles C4'-P-C4' energy: -46.527 flat angles P-C4'-P energy: -21.905 tors. eta vs tors. theta energy: -8.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -917.627621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.627621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.627621 (E_RNA) where: Base-Base interactions energy: -653.016 where: short stacking energy: -274.333 Base-Backbone interact. energy: -1.521 local terms energy: -263.089738 where: bonds (distance) C4'-P energy: -43.067 bonds (distance) P-C4' energy: -40.999 flat angles C4'-P-C4' energy: -54.773 flat angles P-C4'-P energy: -43.778 tors. eta vs tors. theta energy: -80.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -870.524382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.524382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.524382 (E_RNA) where: Base-Base interactions energy: -596.952 where: short stacking energy: -256.803 Base-Backbone interact. energy: -0.843 local terms energy: -272.728687 where: bonds (distance) C4'-P energy: -54.566 bonds (distance) P-C4' energy: -56.217 flat angles C4'-P-C4' energy: -50.598 flat angles P-C4'-P energy: -36.592 tors. eta vs tors. theta energy: -74.755 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: 3, replica: 9 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -826.955115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.955115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.955115 (E_RNA) where: Base-Base interactions energy: -566.314 where: short stacking energy: -244.899 Base-Backbone interact. energy: -0.582 local terms energy: -260.059983 where: bonds (distance) C4'-P energy: -50.798 bonds (distance) P-C4' energy: -48.278 flat angles C4'-P-C4' energy: -50.915 flat angles P-C4'-P energy: -37.493 tors. eta vs tors. theta energy: -72.576 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: 10 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -808.370628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.370628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.370628 (E_RNA) where: Base-Base interactions energy: -552.158 where: short stacking energy: -241.937 Base-Backbone interact. energy: 0.725 local terms energy: -256.937277 where: bonds (distance) C4'-P energy: -39.518 bonds (distance) P-C4' energy: -53.686 flat angles C4'-P-C4' energy: -57.257 flat angles P-C4'-P energy: -32.718 tors. eta vs tors. theta energy: -73.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -648.883940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.883940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.883940 (E_RNA) where: Base-Base interactions energy: -407.946 where: short stacking energy: -198.162 Base-Backbone interact. energy: -2.698 local terms energy: -238.240026 where: bonds (distance) C4'-P energy: -49.176 bonds (distance) P-C4' energy: -48.630 flat angles C4'-P-C4' energy: -47.977 flat angles P-C4'-P energy: -35.079 tors. eta vs tors. theta energy: -57.378 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: 6, replica: 6 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -663.835884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.835884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.835884 (E_RNA) where: Base-Base interactions energy: -432.863 where: short stacking energy: -193.679 Base-Backbone interact. energy: -0.120 local terms energy: -230.853043 where: bonds (distance) C4'-P energy: -42.857 bonds (distance) P-C4' energy: -51.405 flat angles C4'-P-C4' energy: -44.744 flat angles P-C4'-P energy: -35.676 tors. eta vs tors. theta energy: -56.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -473.534973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.534973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.534973 (E_RNA) where: Base-Base interactions energy: -268.023 where: short stacking energy: -168.094 Base-Backbone interact. energy: -1.001 local terms energy: -204.511670 where: bonds (distance) C4'-P energy: -47.120 bonds (distance) P-C4' energy: -51.225 flat angles C4'-P-C4' energy: -36.316 flat angles P-C4'-P energy: -30.805 tors. eta vs tors. theta energy: -39.045 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: 8, replica: 1 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -406.829969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.829969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.829969 (E_RNA) where: Base-Base interactions energy: -232.755 where: short stacking energy: -123.414 Base-Backbone interact. energy: -1.484 local terms energy: -172.590984 where: bonds (distance) C4'-P energy: -44.601 bonds (distance) P-C4' energy: -35.965 flat angles C4'-P-C4' energy: -47.491 flat angles P-C4'-P energy: -26.143 tors. eta vs tors. theta energy: -18.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -348.980632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.980632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.980632 (E_RNA) where: Base-Base interactions energy: -160.124 where: short stacking energy: -97.282 Base-Backbone interact. energy: -0.656 local terms energy: -188.200304 where: bonds (distance) C4'-P energy: -50.898 bonds (distance) P-C4' energy: -45.051 flat angles C4'-P-C4' energy: -38.704 flat angles P-C4'-P energy: -28.709 tors. eta vs tors. theta energy: -24.839 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: 10, replica: 7 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -239.262528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.262528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.262528 (E_RNA) where: Base-Base interactions energy: -97.994 where: short stacking energy: -55.467 Base-Backbone interact. energy: -0.085 local terms energy: -141.183823 where: bonds (distance) C4'-P energy: -38.962 bonds (distance) P-C4' energy: -49.124 flat angles C4'-P-C4' energy: -40.933 flat angles P-C4'-P energy: -13.249 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: 3 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -911.158041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.158041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.158041 (E_RNA) where: Base-Base interactions energy: -642.138 where: short stacking energy: -270.618 Base-Backbone interact. energy: -0.571 local terms energy: -268.449703 where: bonds (distance) C4'-P energy: -44.779 bonds (distance) P-C4' energy: -47.879 flat angles C4'-P-C4' energy: -61.989 flat angles P-C4'-P energy: -36.708 tors. eta vs tors. theta energy: -77.095 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: 2, replica: 8 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -887.211905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.211905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.211905 (E_RNA) where: Base-Base interactions energy: -614.983 where: short stacking energy: -261.311 Base-Backbone interact. energy: -0.467 local terms energy: -271.762119 where: bonds (distance) C4'-P energy: -43.469 bonds (distance) P-C4' energy: -49.677 flat angles C4'-P-C4' energy: -61.295 flat angles P-C4'-P energy: -42.204 tors. eta vs tors. theta energy: -75.117 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: 9 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -848.656064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.656064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.656064 (E_RNA) where: Base-Base interactions energy: -564.305 where: short stacking energy: -278.953 Base-Backbone interact. energy: -0.313 local terms energy: -284.038828 where: bonds (distance) C4'-P energy: -48.994 bonds (distance) P-C4' energy: -55.848 flat angles C4'-P-C4' energy: -59.949 flat angles P-C4'-P energy: -38.690 tors. eta vs tors. theta energy: -80.558 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: 10 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -810.408426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.408426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.408426 (E_RNA) where: Base-Base interactions energy: -549.312 where: short stacking energy: -241.221 Base-Backbone interact. energy: -1.754 local terms energy: -259.342445 where: bonds (distance) C4'-P energy: -49.530 bonds (distance) P-C4' energy: -50.119 flat angles C4'-P-C4' energy: -59.209 flat angles P-C4'-P energy: -38.377 tors. eta vs tors. theta energy: -62.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -668.156065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.156065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.156065 (E_RNA) where: Base-Base interactions energy: -438.801 where: short stacking energy: -188.000 Base-Backbone interact. energy: -1.977 local terms energy: -227.378485 where: bonds (distance) C4'-P energy: -44.502 bonds (distance) P-C4' energy: -56.165 flat angles C4'-P-C4' energy: -46.481 flat angles P-C4'-P energy: -32.239 tors. eta vs tors. theta energy: -47.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -659.468670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.468670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.468670 (E_RNA) where: Base-Base interactions energy: -438.955 where: short stacking energy: -201.765 Base-Backbone interact. energy: -0.792 local terms energy: -219.721346 where: bonds (distance) C4'-P energy: -45.775 bonds (distance) P-C4' energy: -37.052 flat angles C4'-P-C4' energy: -48.416 flat angles P-C4'-P energy: -32.288 tors. eta vs tors. theta energy: -56.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -450.556480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.556480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.556480 (E_RNA) where: Base-Base interactions energy: -250.275 where: short stacking energy: -129.076 Base-Backbone interact. energy: -0.701 local terms energy: -199.581329 where: bonds (distance) C4'-P energy: -46.866 bonds (distance) P-C4' energy: -44.187 flat angles C4'-P-C4' energy: -51.291 flat angles P-C4'-P energy: -30.136 tors. eta vs tors. theta energy: -27.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -397.463756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.463756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.463756 (E_RNA) where: Base-Base interactions energy: -227.315 where: short stacking energy: -115.249 Base-Backbone interact. energy: -1.177 local terms energy: -168.971682 where: bonds (distance) C4'-P energy: -38.922 bonds (distance) P-C4' energy: -43.470 flat angles C4'-P-C4' energy: -40.164 flat angles P-C4'-P energy: -30.300 tors. eta vs tors. theta energy: -16.117 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: 4 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -315.360607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.360607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.360607 (E_RNA) where: Base-Base interactions energy: -168.610 where: short stacking energy: -78.686 Base-Backbone interact. energy: -0.779 local terms energy: -145.971443 where: bonds (distance) C4'-P energy: -29.926 bonds (distance) P-C4' energy: -45.159 flat angles C4'-P-C4' energy: -43.105 flat angles P-C4'-P energy: -25.584 tors. eta vs tors. theta energy: -2.197 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: 7 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -210.586524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.586524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.586524 (E_RNA) where: Base-Base interactions energy: -69.982 where: short stacking energy: -49.273 Base-Backbone interact. energy: -0.012 local terms energy: -140.592080 where: bonds (distance) C4'-P energy: -39.374 bonds (distance) P-C4' energy: -45.448 flat angles C4'-P-C4' energy: -44.784 flat angles P-C4'-P energy: -24.455 tors. eta vs tors. theta energy: 13.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -922.416896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.416896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.416896 (E_RNA) where: Base-Base interactions energy: -636.743 where: short stacking energy: -254.487 Base-Backbone interact. energy: -0.862 local terms energy: -284.811949 where: bonds (distance) C4'-P energy: -53.471 bonds (distance) P-C4' energy: -51.147 flat angles C4'-P-C4' energy: -61.609 flat angles P-C4'-P energy: -43.520 tors. eta vs tors. theta energy: -75.066 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: 8 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -876.632723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.632723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.632723 (E_RNA) where: Base-Base interactions energy: -599.998 where: short stacking energy: -259.012 Base-Backbone interact. energy: -2.602 local terms energy: -274.032664 where: bonds (distance) C4'-P energy: -54.745 bonds (distance) P-C4' energy: -45.122 flat angles C4'-P-C4' energy: -59.483 flat angles P-C4'-P energy: -39.323 tors. eta vs tors. theta energy: -75.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -813.958910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.958910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.958910 (E_RNA) where: Base-Base interactions energy: -546.780 where: short stacking energy: -243.396 Base-Backbone interact. energy: -0.727 local terms energy: -266.451904 where: bonds (distance) C4'-P energy: -50.819 bonds (distance) P-C4' energy: -49.475 flat angles C4'-P-C4' energy: -60.976 flat angles P-C4'-P energy: -33.462 tors. eta vs tors. theta energy: -71.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -792.277066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.277066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.277066 (E_RNA) where: Base-Base interactions energy: -550.065 where: short stacking energy: -225.066 Base-Backbone interact. energy: -0.476 local terms energy: -241.735784 where: bonds (distance) C4'-P energy: -52.672 bonds (distance) P-C4' energy: -46.792 flat angles C4'-P-C4' energy: -48.297 flat angles P-C4'-P energy: -29.864 tors. eta vs tors. theta energy: -64.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -673.731494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.731494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.731494 (E_RNA) where: Base-Base interactions energy: -434.939 where: short stacking energy: -202.785 Base-Backbone interact. energy: -0.797 local terms energy: -237.994959 where: bonds (distance) C4'-P energy: -41.588 bonds (distance) P-C4' energy: -46.288 flat angles C4'-P-C4' energy: -51.031 flat angles P-C4'-P energy: -41.671 tors. eta vs tors. theta energy: -57.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -649.313028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.313028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.313028 (E_RNA) where: Base-Base interactions energy: -420.629 where: short stacking energy: -194.514 Base-Backbone interact. energy: -1.209 local terms energy: -227.475305 where: bonds (distance) C4'-P energy: -47.314 bonds (distance) P-C4' energy: -50.372 flat angles C4'-P-C4' energy: -42.281 flat angles P-C4'-P energy: -35.008 tors. eta vs tors. theta energy: -52.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -435.990383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.990383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.990383 (E_RNA) where: Base-Base interactions energy: -252.306 where: short stacking energy: -120.416 Base-Backbone interact. energy: -1.568 local terms energy: -182.116888 where: bonds (distance) C4'-P energy: -46.255 bonds (distance) P-C4' energy: -50.746 flat angles C4'-P-C4' energy: -44.050 flat angles P-C4'-P energy: -30.625 tors. eta vs tors. theta energy: -10.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -417.554806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.554806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.554806 (E_RNA) where: Base-Base interactions energy: -229.592 where: short stacking energy: -127.654 Base-Backbone interact. energy: -0.050 local terms energy: -187.912771 where: bonds (distance) C4'-P energy: -48.316 bonds (distance) P-C4' energy: -55.145 flat angles C4'-P-C4' energy: -46.931 flat angles P-C4'-P energy: -29.486 tors. eta vs tors. theta energy: -8.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -298.141622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.141622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.141622 (E_RNA) where: Base-Base interactions energy: -167.114 where: short stacking energy: -77.861 Base-Backbone interact. energy: -1.524 local terms energy: -129.503336 where: bonds (distance) C4'-P energy: -39.976 bonds (distance) P-C4' energy: -40.815 flat angles C4'-P-C4' energy: -34.544 flat angles P-C4'-P energy: -19.244 tors. eta vs tors. theta energy: 5.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -243.004929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.004929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.004929 (E_RNA) where: Base-Base interactions energy: -101.978 where: short stacking energy: -68.909 Base-Backbone interact. energy: 0.801 local terms energy: -141.827837 where: bonds (distance) C4'-P energy: -44.046 bonds (distance) P-C4' energy: -40.853 flat angles C4'-P-C4' energy: -38.670 flat angles P-C4'-P energy: -21.183 tors. eta vs tors. theta energy: 2.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -903.062780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.062780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.062780 (E_RNA) where: Base-Base interactions energy: -615.436 where: short stacking energy: -259.594 Base-Backbone interact. energy: -2.677 local terms energy: -284.949797 where: bonds (distance) C4'-P energy: -50.642 bonds (distance) P-C4' energy: -52.913 flat angles C4'-P-C4' energy: -61.651 flat angles P-C4'-P energy: -43.740 tors. eta vs tors. theta energy: -76.005 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: 2, replica: 8 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -875.170850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.170850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.170850 (E_RNA) where: Base-Base interactions energy: -593.039 where: short stacking energy: -251.062 Base-Backbone interact. energy: -2.454 local terms energy: -279.677586 where: bonds (distance) C4'-P energy: -58.509 bonds (distance) P-C4' energy: -52.247 flat angles C4'-P-C4' energy: -60.679 flat angles P-C4'-P energy: -36.230 tors. eta vs tors. theta energy: -72.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -799.210119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.210119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.210119 (E_RNA) where: Base-Base interactions energy: -527.953 where: short stacking energy: -228.586 Base-Backbone interact. energy: -0.023 local terms energy: -271.233817 where: bonds (distance) C4'-P energy: -53.643 bonds (distance) P-C4' energy: -60.703 flat angles C4'-P-C4' energy: -52.635 flat angles P-C4'-P energy: -36.957 tors. eta vs tors. theta energy: -67.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -793.107497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.107497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.107497 (E_RNA) where: Base-Base interactions energy: -546.252 where: short stacking energy: -239.718 Base-Backbone interact. energy: -1.337 local terms energy: -245.518412 where: bonds (distance) C4'-P energy: -46.430 bonds (distance) P-C4' energy: -39.809 flat angles C4'-P-C4' energy: -52.571 flat angles P-C4'-P energy: -36.303 tors. eta vs tors. theta energy: -70.406 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: 5, replica: 6 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -668.746409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.746409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.746409 (E_RNA) where: Base-Base interactions energy: -448.080 where: short stacking energy: -190.212 Base-Backbone interact. energy: -1.418 local terms energy: -219.248659 where: bonds (distance) C4'-P energy: -53.922 bonds (distance) P-C4' energy: -43.240 flat angles C4'-P-C4' energy: -51.045 flat angles P-C4'-P energy: -29.943 tors. eta vs tors. theta energy: -41.098 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: 5 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -628.754367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.754367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.754367 (E_RNA) where: Base-Base interactions energy: -424.324 where: short stacking energy: -202.321 Base-Backbone interact. energy: -1.277 local terms energy: -203.153573 where: bonds (distance) C4'-P energy: -40.862 bonds (distance) P-C4' energy: -45.173 flat angles C4'-P-C4' energy: -37.653 flat angles P-C4'-P energy: -25.169 tors. eta vs tors. theta energy: -54.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -434.825752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.825752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.825752 (E_RNA) where: Base-Base interactions energy: -251.317 where: short stacking energy: -130.580 Base-Backbone interact. energy: -0.907 local terms energy: -182.601439 where: bonds (distance) C4'-P energy: -46.690 bonds (distance) P-C4' energy: -39.417 flat angles C4'-P-C4' energy: -46.875 flat angles P-C4'-P energy: -28.067 tors. eta vs tors. theta energy: -21.552 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: 4 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -340.996418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.996418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.996418 (E_RNA) where: Base-Base interactions energy: -168.600 where: short stacking energy: -89.134 Base-Backbone interact. energy: -1.199 local terms energy: -171.196781 where: bonds (distance) C4'-P energy: -42.631 bonds (distance) P-C4' energy: -47.678 flat angles C4'-P-C4' energy: -45.806 flat angles P-C4'-P energy: -25.170 tors. eta vs tors. theta energy: -9.911 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: 9, replica: 1 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -363.340638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.340638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.340638 (E_RNA) where: Base-Base interactions energy: -177.480 where: short stacking energy: -93.640 Base-Backbone interact. energy: 0.737 local terms energy: -186.597773 where: bonds (distance) C4'-P energy: -38.075 bonds (distance) P-C4' energy: -51.049 flat angles C4'-P-C4' energy: -53.006 flat angles P-C4'-P energy: -27.386 tors. eta vs tors. theta energy: -17.082 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: 10, replica: 7 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -255.137813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.137813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.137813 (E_RNA) where: Base-Base interactions energy: -110.597 where: short stacking energy: -104.284 Base-Backbone interact. energy: -1.385 local terms energy: -143.156015 where: bonds (distance) C4'-P energy: -34.747 bonds (distance) P-C4' energy: -47.962 flat angles C4'-P-C4' energy: -36.009 flat angles P-C4'-P energy: -13.192 tors. eta vs tors. theta energy: -11.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -889.015248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.015248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.015248 (E_RNA) where: Base-Base interactions energy: -612.258 where: short stacking energy: -264.787 Base-Backbone interact. energy: -1.247 local terms energy: -275.510565 where: bonds (distance) C4'-P energy: -48.656 bonds (distance) P-C4' energy: -45.520 flat angles C4'-P-C4' energy: -62.540 flat angles P-C4'-P energy: -38.870 tors. eta vs tors. theta energy: -79.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -887.483288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.483288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.483288 (E_RNA) where: Base-Base interactions energy: -599.480 where: short stacking energy: -259.282 Base-Backbone interact. energy: -3.583 local terms energy: -284.419968 where: bonds (distance) C4'-P energy: -52.140 bonds (distance) P-C4' energy: -57.630 flat angles C4'-P-C4' energy: -57.907 flat angles P-C4'-P energy: -43.223 tors. eta vs tors. theta energy: -73.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -793.479080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.479080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.479080 (E_RNA) where: Base-Base interactions energy: -544.848 where: short stacking energy: -250.463 Base-Backbone interact. energy: 2.321 local terms energy: -250.952482 where: bonds (distance) C4'-P energy: -40.729 bonds (distance) P-C4' energy: -47.986 flat angles C4'-P-C4' energy: -53.761 flat angles P-C4'-P energy: -40.271 tors. eta vs tors. theta energy: -68.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -778.364487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.364487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.364487 (E_RNA) where: Base-Base interactions energy: -529.678 where: short stacking energy: -219.953 Base-Backbone interact. energy: -1.945 local terms energy: -246.742041 where: bonds (distance) C4'-P energy: -47.863 bonds (distance) P-C4' energy: -47.906 flat angles C4'-P-C4' energy: -58.283 flat angles P-C4'-P energy: -24.103 tors. eta vs tors. theta energy: -68.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -677.866895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.866895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.866895 (E_RNA) where: Base-Base interactions energy: -459.055 where: short stacking energy: -192.057 Base-Backbone interact. energy: -0.673 local terms energy: -218.138639 where: bonds (distance) C4'-P energy: -42.769 bonds (distance) P-C4' energy: -47.376 flat angles C4'-P-C4' energy: -48.402 flat angles P-C4'-P energy: -29.388 tors. eta vs tors. theta energy: -50.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -645.271461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.271461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.271461 (E_RNA) where: Base-Base interactions energy: -421.197 where: short stacking energy: -178.619 Base-Backbone interact. energy: -1.141 local terms energy: -222.933184 where: bonds (distance) C4'-P energy: -43.224 bonds (distance) P-C4' energy: -47.556 flat angles C4'-P-C4' energy: -53.580 flat angles P-C4'-P energy: -29.334 tors. eta vs tors. theta energy: -49.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -435.879724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.879724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.879724 (E_RNA) where: Base-Base interactions energy: -247.307 where: short stacking energy: -132.436 Base-Backbone interact. energy: 0.393 local terms energy: -188.966144 where: bonds (distance) C4'-P energy: -44.884 bonds (distance) P-C4' energy: -49.383 flat angles C4'-P-C4' energy: -41.825 flat angles P-C4'-P energy: -29.107 tors. eta vs tors. theta energy: -23.768 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: 8, replica: 4 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -339.402105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.402105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.402105 (E_RNA) where: Base-Base interactions energy: -180.805 where: short stacking energy: -110.701 Base-Backbone interact. energy: -0.660 local terms energy: -157.937034 where: bonds (distance) C4'-P energy: -45.170 bonds (distance) P-C4' energy: -49.117 flat angles C4'-P-C4' energy: -37.582 flat angles P-C4'-P energy: -21.497 tors. eta vs tors. theta energy: -4.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -351.825812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.825812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.825812 (E_RNA) where: Base-Base interactions energy: -191.024 where: short stacking energy: -118.828 Base-Backbone interact. energy: -0.721 local terms energy: -160.081540 where: bonds (distance) C4'-P energy: -44.907 bonds (distance) P-C4' energy: -38.471 flat angles C4'-P-C4' energy: -31.145 flat angles P-C4'-P energy: -32.496 tors. eta vs tors. theta energy: -13.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -223.173075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.173075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.173075 (E_RNA) where: Base-Base interactions energy: -91.728 where: short stacking energy: -71.949 Base-Backbone interact. energy: 0.688 local terms energy: -132.133128 where: bonds (distance) C4'-P energy: -40.800 bonds (distance) P-C4' energy: -31.265 flat angles C4'-P-C4' energy: -44.782 flat angles P-C4'-P energy: -13.833 tors. eta vs tors. theta energy: -1.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -890.623854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.623854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.623854 (E_RNA) where: Base-Base interactions energy: -616.964 where: short stacking energy: -261.521 Base-Backbone interact. energy: 0.243 local terms energy: -273.903321 where: bonds (distance) C4'-P energy: -54.141 bonds (distance) P-C4' energy: -52.201 flat angles C4'-P-C4' energy: -61.299 flat angles P-C4'-P energy: -30.712 tors. eta vs tors. theta energy: -75.551 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: 3 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -898.159368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.159368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.159368 (E_RNA) where: Base-Base interactions energy: -617.745 where: short stacking energy: -257.593 Base-Backbone interact. energy: -3.140 local terms energy: -277.274267 where: bonds (distance) C4'-P energy: -55.879 bonds (distance) P-C4' energy: -49.827 flat angles C4'-P-C4' energy: -58.105 flat angles P-C4'-P energy: -36.185 tors. eta vs tors. theta energy: -77.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -811.161664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.161664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.161664 (E_RNA) where: Base-Base interactions energy: -545.080 where: short stacking energy: -245.829 Base-Backbone interact. energy: -0.540 local terms energy: -265.542217 where: bonds (distance) C4'-P energy: -43.884 bonds (distance) P-C4' energy: -50.358 flat angles C4'-P-C4' energy: -58.241 flat angles P-C4'-P energy: -39.785 tors. eta vs tors. theta energy: -73.274 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: 10 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -788.195786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.195786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.195786 (E_RNA) where: Base-Base interactions energy: -546.542 where: short stacking energy: -241.464 Base-Backbone interact. energy: 0.703 local terms energy: -242.356804 where: bonds (distance) C4'-P energy: -42.899 bonds (distance) P-C4' energy: -53.039 flat angles C4'-P-C4' energy: -52.188 flat angles P-C4'-P energy: -27.949 tors. eta vs tors. theta energy: -66.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -662.313291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.313291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.313291 (E_RNA) where: Base-Base interactions energy: -441.957 where: short stacking energy: -202.789 Base-Backbone interact. energy: -0.890 local terms energy: -219.465815 where: bonds (distance) C4'-P energy: -46.009 bonds (distance) P-C4' energy: -53.556 flat angles C4'-P-C4' energy: -45.206 flat angles P-C4'-P energy: -23.789 tors. eta vs tors. theta energy: -50.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -648.954658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.954658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.954658 (E_RNA) where: Base-Base interactions energy: -432.623 where: short stacking energy: -186.090 Base-Backbone interact. energy: -0.664 local terms energy: -215.668234 where: bonds (distance) C4'-P energy: -39.272 bonds (distance) P-C4' energy: -39.502 flat angles C4'-P-C4' energy: -49.181 flat angles P-C4'-P energy: -36.590 tors. eta vs tors. theta energy: -51.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -449.209874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.209874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.209874 (E_RNA) where: Base-Base interactions energy: -266.481 where: short stacking energy: -128.667 Base-Backbone interact. energy: 1.048 local terms energy: -183.776169 where: bonds (distance) C4'-P energy: -35.727 bonds (distance) P-C4' energy: -44.463 flat angles C4'-P-C4' energy: -43.538 flat angles P-C4'-P energy: -36.374 tors. eta vs tors. theta energy: -23.674 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: 8, replica: 4 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -352.720522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.720522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.720522 (E_RNA) where: Base-Base interactions energy: -202.012 where: short stacking energy: -122.805 Base-Backbone interact. energy: 0.379 local terms energy: -151.087366 where: bonds (distance) C4'-P energy: -38.713 bonds (distance) P-C4' energy: -45.438 flat angles C4'-P-C4' energy: -41.859 flat angles P-C4'-P energy: -12.683 tors. eta vs tors. theta energy: -12.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -353.999672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.999672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.999672 (E_RNA) where: Base-Base interactions energy: -182.956 where: short stacking energy: -96.574 Base-Backbone interact. energy: -0.431 local terms energy: -170.612029 where: bonds (distance) C4'-P energy: -41.241 bonds (distance) P-C4' energy: -48.793 flat angles C4'-P-C4' energy: -41.965 flat angles P-C4'-P energy: -29.240 tors. eta vs tors. theta energy: -9.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -255.666510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.666510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.666510 (E_RNA) where: Base-Base interactions energy: -109.334 where: short stacking energy: -81.261 Base-Backbone interact. energy: 0.375 local terms energy: -146.708113 where: bonds (distance) C4'-P energy: -37.465 bonds (distance) P-C4' energy: -45.176 flat angles C4'-P-C4' energy: -42.363 flat angles P-C4'-P energy: -20.736 tors. eta vs tors. theta energy: -0.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -895.950094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.950094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.950094 (E_RNA) where: Base-Base interactions energy: -615.211 where: short stacking energy: -256.255 Base-Backbone interact. energy: -0.124 local terms energy: -280.614722 where: bonds (distance) C4'-P energy: -57.205 bonds (distance) P-C4' energy: -60.874 flat angles C4'-P-C4' energy: -61.575 flat angles P-C4'-P energy: -33.754 tors. eta vs tors. theta energy: -67.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -878.597136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.597136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.597136 (E_RNA) where: Base-Base interactions energy: -609.763 where: short stacking energy: -258.100 Base-Backbone interact. energy: 0.876 local terms energy: -269.709764 where: bonds (distance) C4'-P energy: -45.844 bonds (distance) P-C4' energy: -60.998 flat angles C4'-P-C4' energy: -57.194 flat angles P-C4'-P energy: -34.848 tors. eta vs tors. theta energy: -70.826 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: 10 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -823.259867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.259867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.259867 (E_RNA) where: Base-Base interactions energy: -548.539 where: short stacking energy: -229.441 Base-Backbone interact. energy: 3.966 local terms energy: -278.686888 where: bonds (distance) C4'-P energy: -59.235 bonds (distance) P-C4' energy: -58.681 flat angles C4'-P-C4' energy: -56.887 flat angles P-C4'-P energy: -40.075 tors. eta vs tors. theta energy: -63.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -789.523394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.523394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.523394 (E_RNA) where: Base-Base interactions energy: -525.974 where: short stacking energy: -229.492 Base-Backbone interact. energy: -1.313 local terms energy: -262.236207 where: bonds (distance) C4'-P energy: -44.852 bonds (distance) P-C4' energy: -52.617 flat angles C4'-P-C4' energy: -51.311 flat angles P-C4'-P energy: -42.510 tors. eta vs tors. theta energy: -70.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -671.916166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.916166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.916166 (E_RNA) where: Base-Base interactions energy: -444.745 where: short stacking energy: -208.685 Base-Backbone interact. energy: 1.160 local terms energy: -228.330832 where: bonds (distance) C4'-P energy: -41.525 bonds (distance) P-C4' energy: -51.119 flat angles C4'-P-C4' energy: -45.095 flat angles P-C4'-P energy: -32.817 tors. eta vs tors. theta energy: -57.775 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: 6, replica: 5 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -663.791881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.791881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.791881 (E_RNA) where: Base-Base interactions energy: -459.620 where: short stacking energy: -193.310 Base-Backbone interact. energy: -0.079 local terms energy: -204.092998 where: bonds (distance) C4'-P energy: -32.605 bonds (distance) P-C4' energy: -50.486 flat angles C4'-P-C4' energy: -35.910 flat angles P-C4'-P energy: -33.231 tors. eta vs tors. theta energy: -51.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -458.529112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.529112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.529112 (E_RNA) where: Base-Base interactions energy: -264.810 where: short stacking energy: -125.823 Base-Backbone interact. energy: -0.296 local terms energy: -193.423606 where: bonds (distance) C4'-P energy: -43.414 bonds (distance) P-C4' energy: -50.919 flat angles C4'-P-C4' energy: -47.499 flat angles P-C4'-P energy: -21.864 tors. eta vs tors. theta energy: -29.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -362.170304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.170304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.170304 (E_RNA) where: Base-Base interactions energy: -173.036 where: short stacking energy: -102.456 Base-Backbone interact. energy: -0.788 local terms energy: -188.346724 where: bonds (distance) C4'-P energy: -42.461 bonds (distance) P-C4' energy: -49.620 flat angles C4'-P-C4' energy: -46.133 flat angles P-C4'-P energy: -24.500 tors. eta vs tors. theta energy: -25.632 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: 398 Temperature: 1.300000 Total energy: -363.622818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.622818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.622818 (E_RNA) where: Base-Base interactions energy: -190.806 where: short stacking energy: -113.810 Base-Backbone interact. energy: -0.177 local terms energy: -172.640161 where: bonds (distance) C4'-P energy: -41.943 bonds (distance) P-C4' energy: -50.833 flat angles C4'-P-C4' energy: -44.608 flat angles P-C4'-P energy: -26.319 tors. eta vs tors. theta energy: -8.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -221.276549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.276549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.276549 (E_RNA) where: Base-Base interactions energy: -71.085 where: short stacking energy: -47.806 Base-Backbone interact. energy: -0.800 local terms energy: -149.391397 where: bonds (distance) C4'-P energy: -41.353 bonds (distance) P-C4' energy: -43.683 flat angles C4'-P-C4' energy: -42.469 flat angles P-C4'-P energy: -28.169 tors. eta vs tors. theta energy: 6.283 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: 1, replica: 8 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -883.540916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.540916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.540916 (E_RNA) where: Base-Base interactions energy: -609.506 where: short stacking energy: -270.821 Base-Backbone interact. energy: -1.582 local terms energy: -272.452195 where: bonds (distance) C4'-P energy: -45.097 bonds (distance) P-C4' energy: -54.224 flat angles C4'-P-C4' energy: -58.993 flat angles P-C4'-P energy: -40.233 tors. eta vs tors. theta energy: -73.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -896.278129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.278129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.278129 (E_RNA) where: Base-Base interactions energy: -632.675 where: short stacking energy: -266.449 Base-Backbone interact. energy: -0.710 local terms energy: -262.893242 where: bonds (distance) C4'-P energy: -43.278 bonds (distance) P-C4' energy: -45.938 flat angles C4'-P-C4' energy: -55.516 flat angles P-C4'-P energy: -38.769 tors. eta vs tors. theta energy: -79.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -815.649663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.649663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.649663 (E_RNA) where: Base-Base interactions energy: -544.543 where: short stacking energy: -234.155 Base-Backbone interact. energy: -0.707 local terms energy: -270.399459 where: bonds (distance) C4'-P energy: -48.494 bonds (distance) P-C4' energy: -57.438 flat angles C4'-P-C4' energy: -59.098 flat angles P-C4'-P energy: -42.650 tors. eta vs tors. theta energy: -62.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -758.200453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.200453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.200453 (E_RNA) where: Base-Base interactions energy: -495.321 where: short stacking energy: -195.041 Base-Backbone interact. energy: -1.531 local terms energy: -261.348392 where: bonds (distance) C4'-P energy: -52.793 bonds (distance) P-C4' energy: -55.359 flat angles C4'-P-C4' energy: -54.139 flat angles P-C4'-P energy: -36.432 tors. eta vs tors. theta energy: -62.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -670.341288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.341288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.341288 (E_RNA) where: Base-Base interactions energy: -427.627 where: short stacking energy: -199.654 Base-Backbone interact. energy: -0.904 local terms energy: -241.810210 where: bonds (distance) C4'-P energy: -51.853 bonds (distance) P-C4' energy: -56.501 flat angles C4'-P-C4' energy: -44.055 flat angles P-C4'-P energy: -41.571 tors. eta vs tors. theta energy: -47.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -644.929002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.929002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.929002 (E_RNA) where: Base-Base interactions energy: -437.768 where: short stacking energy: -181.061 Base-Backbone interact. energy: -1.113 local terms energy: -206.047463 where: bonds (distance) C4'-P energy: -43.742 bonds (distance) P-C4' energy: -42.686 flat angles C4'-P-C4' energy: -41.947 flat angles P-C4'-P energy: -26.109 tors. eta vs tors. theta energy: -51.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -418.184176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.184176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.184176 (E_RNA) where: Base-Base interactions energy: -234.481 where: short stacking energy: -101.651 Base-Backbone interact. energy: 0.968 local terms energy: -184.671763 where: bonds (distance) C4'-P energy: -45.874 bonds (distance) P-C4' energy: -52.257 flat angles C4'-P-C4' energy: -40.775 flat angles P-C4'-P energy: -36.209 tors. eta vs tors. theta energy: -9.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -366.246083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.246083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.246083 (E_RNA) where: Base-Base interactions energy: -194.023 where: short stacking energy: -107.714 Base-Backbone interact. energy: -0.492 local terms energy: -171.731532 where: bonds (distance) C4'-P energy: -41.727 bonds (distance) P-C4' energy: -52.578 flat angles C4'-P-C4' energy: -32.147 flat angles P-C4'-P energy: -30.475 tors. eta vs tors. theta energy: -14.806 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: 4 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -287.626252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.626252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.626252 (E_RNA) where: Base-Base interactions energy: -142.371 where: short stacking energy: -78.535 Base-Backbone interact. energy: -0.748 local terms energy: -144.507363 where: bonds (distance) C4'-P energy: -40.291 bonds (distance) P-C4' energy: -45.722 flat angles C4'-P-C4' energy: -32.287 flat angles P-C4'-P energy: -20.367 tors. eta vs tors. theta energy: -5.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -215.639316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.639316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.639316 (E_RNA) where: Base-Base interactions energy: -79.040 where: short stacking energy: -70.700 Base-Backbone interact. energy: 1.867 local terms energy: -138.466555 where: bonds (distance) C4'-P energy: -23.981 bonds (distance) P-C4' energy: -55.692 flat angles C4'-P-C4' energy: -43.133 flat angles P-C4'-P energy: -19.688 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: 1, replica: 3 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -899.162122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.162122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.162122 (E_RNA) where: Base-Base interactions energy: -622.357 where: short stacking energy: -265.249 Base-Backbone interact. energy: 0.038 local terms energy: -276.842913 where: bonds (distance) C4'-P energy: -54.245 bonds (distance) P-C4' energy: -54.312 flat angles C4'-P-C4' energy: -53.821 flat angles P-C4'-P energy: -40.202 tors. eta vs tors. theta energy: -74.263 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: 2, replica: 8 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -872.496415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.496415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.496415 (E_RNA) where: Base-Base interactions energy: -603.936 where: short stacking energy: -249.364 Base-Backbone interact. energy: 2.445 local terms energy: -271.005630 where: bonds (distance) C4'-P energy: -48.361 bonds (distance) P-C4' energy: -49.064 flat angles C4'-P-C4' energy: -61.070 flat angles P-C4'-P energy: -37.727 tors. eta vs tors. theta energy: -74.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -794.677367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.677367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.677367 (E_RNA) where: Base-Base interactions energy: -548.553 where: short stacking energy: -250.962 Base-Backbone interact. energy: -0.966 local terms energy: -245.157657 where: bonds (distance) C4'-P energy: -51.689 bonds (distance) P-C4' energy: -44.129 flat angles C4'-P-C4' energy: -57.537 flat angles P-C4'-P energy: -29.819 tors. eta vs tors. theta energy: -61.984 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: 9 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -786.480439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.480439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.480439 (E_RNA) where: Base-Base interactions energy: -532.836 where: short stacking energy: -251.654 Base-Backbone interact. energy: -1.645 local terms energy: -251.999885 where: bonds (distance) C4'-P energy: -47.515 bonds (distance) P-C4' energy: -48.232 flat angles C4'-P-C4' energy: -55.919 flat angles P-C4'-P energy: -27.907 tors. eta vs tors. theta energy: -72.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -691.771777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.771777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.771777 (E_RNA) where: Base-Base interactions energy: -448.269 where: short stacking energy: -193.021 Base-Backbone interact. energy: -1.925 local terms energy: -241.577999 where: bonds (distance) C4'-P energy: -49.148 bonds (distance) P-C4' energy: -53.992 flat angles C4'-P-C4' energy: -52.374 flat angles P-C4'-P energy: -37.808 tors. eta vs tors. theta energy: -48.255 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: 6, replica: 6 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -677.571934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.571934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.571934 (E_RNA) where: Base-Base interactions energy: -450.017 where: short stacking energy: -192.524 Base-Backbone interact. energy: 0.097 local terms energy: -227.652098 where: bonds (distance) C4'-P energy: -48.575 bonds (distance) P-C4' energy: -44.476 flat angles C4'-P-C4' energy: -49.129 flat angles P-C4'-P energy: -37.272 tors. eta vs tors. theta energy: -48.200 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: 7, replica: 1 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -421.301392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.301392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.301392 (E_RNA) where: Base-Base interactions energy: -236.140 where: short stacking energy: -112.929 Base-Backbone interact. energy: -0.514 local terms energy: -184.647239 where: bonds (distance) C4'-P energy: -39.536 bonds (distance) P-C4' energy: -52.934 flat angles C4'-P-C4' energy: -43.561 flat angles P-C4'-P energy: -29.385 tors. eta vs tors. theta energy: -19.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -410.191703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.191703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.191703 (E_RNA) where: Base-Base interactions energy: -233.580 where: short stacking energy: -134.764 Base-Backbone interact. energy: -0.562 local terms energy: -176.049161 where: bonds (distance) C4'-P energy: -41.182 bonds (distance) P-C4' energy: -54.290 flat angles C4'-P-C4' energy: -38.540 flat angles P-C4'-P energy: -22.898 tors. eta vs tors. theta energy: -19.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -337.821191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.821191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.821191 (E_RNA) where: Base-Base interactions energy: -164.879 where: short stacking energy: -96.861 Base-Backbone interact. energy: -0.480 local terms energy: -172.462097 where: bonds (distance) C4'-P energy: -47.255 bonds (distance) P-C4' energy: -50.416 flat angles C4'-P-C4' energy: -43.831 flat angles P-C4'-P energy: -29.869 tors. eta vs tors. theta energy: -1.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -236.316645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.316645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.316645 (E_RNA) where: Base-Base interactions energy: -88.855 where: short stacking energy: -77.673 Base-Backbone interact. energy: 1.177 local terms energy: -148.638899 where: bonds (distance) C4'-P energy: -48.467 bonds (distance) P-C4' energy: -41.843 flat angles C4'-P-C4' energy: -38.567 flat angles P-C4'-P energy: -18.866 tors. eta vs tors. theta energy: -0.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -908.041170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.041170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.041170 (E_RNA) where: Base-Base interactions energy: -616.392 where: short stacking energy: -264.281 Base-Backbone interact. energy: -1.202 local terms energy: -290.446378 where: bonds (distance) C4'-P energy: -52.081 bonds (distance) P-C4' energy: -59.051 flat angles C4'-P-C4' energy: -59.202 flat angles P-C4'-P energy: -44.297 tors. eta vs tors. theta energy: -75.815 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: 8 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -870.942804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.942804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.942804 (E_RNA) where: Base-Base interactions energy: -591.422 where: short stacking energy: -249.823 Base-Backbone interact. energy: 2.553 local terms energy: -282.073486 where: bonds (distance) C4'-P energy: -51.634 bonds (distance) P-C4' energy: -57.354 flat angles C4'-P-C4' energy: -59.982 flat angles P-C4'-P energy: -42.818 tors. eta vs tors. theta energy: -70.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -818.579206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.579206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.579206 (E_RNA) where: Base-Base interactions energy: -566.473 where: short stacking energy: -249.952 Base-Backbone interact. energy: -0.662 local terms energy: -251.444295 where: bonds (distance) C4'-P energy: -48.049 bonds (distance) P-C4' energy: -46.049 flat angles C4'-P-C4' energy: -56.735 flat angles P-C4'-P energy: -34.791 tors. eta vs tors. theta energy: -65.820 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: 401 Temperature: 1.050000 Total energy: -794.743329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.743329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.743329 (E_RNA) where: Base-Base interactions energy: -547.566 where: short stacking energy: -245.805 Base-Backbone interact. energy: -1.801 local terms energy: -245.376642 where: bonds (distance) C4'-P energy: -50.011 bonds (distance) P-C4' energy: -41.471 flat angles C4'-P-C4' energy: -48.517 flat angles P-C4'-P energy: -37.118 tors. eta vs tors. theta energy: -68.260 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: 401 Temperature: 1.100000 Total energy: -719.424166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.424166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.424166 (E_RNA) where: Base-Base interactions energy: -485.639 where: short stacking energy: -215.519 Base-Backbone interact. energy: -1.849 local terms energy: -231.936045 where: bonds (distance) C4'-P energy: -42.501 bonds (distance) P-C4' energy: -41.705 flat angles C4'-P-C4' energy: -59.882 flat angles P-C4'-P energy: -25.272 tors. eta vs tors. theta energy: -62.576 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: 6 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -700.884169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.884169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.884169 (E_RNA) where: Base-Base interactions energy: -458.909 where: short stacking energy: -200.010 Base-Backbone interact. energy: -1.993 local terms energy: -239.982403 where: bonds (distance) C4'-P energy: -47.028 bonds (distance) P-C4' energy: -38.862 flat angles C4'-P-C4' energy: -60.188 flat angles P-C4'-P energy: -34.100 tors. eta vs tors. theta energy: -59.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -435.729500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.729500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.729500 (E_RNA) where: Base-Base interactions energy: -233.361 where: short stacking energy: -129.592 Base-Backbone interact. energy: -1.842 local terms energy: -200.526475 where: bonds (distance) C4'-P energy: -48.072 bonds (distance) P-C4' energy: -52.683 flat angles C4'-P-C4' energy: -49.650 flat angles P-C4'-P energy: -25.780 tors. eta vs tors. theta energy: -24.341 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: 2 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -434.094389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.094389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.094389 (E_RNA) where: Base-Base interactions energy: -241.910 where: short stacking energy: -140.308 Base-Backbone interact. energy: -1.236 local terms energy: -190.947782 where: bonds (distance) C4'-P energy: -44.492 bonds (distance) P-C4' energy: -51.443 flat angles C4'-P-C4' energy: -45.132 flat angles P-C4'-P energy: -26.442 tors. eta vs tors. theta energy: -23.440 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: 9, replica: 4 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -331.839152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.839152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.839152 (E_RNA) where: Base-Base interactions energy: -165.441 where: short stacking energy: -103.989 Base-Backbone interact. energy: 2.526 local terms energy: -168.924765 where: bonds (distance) C4'-P energy: -44.823 bonds (distance) P-C4' energy: -37.625 flat angles C4'-P-C4' energy: -37.098 flat angles P-C4'-P energy: -31.121 tors. eta vs tors. theta energy: -18.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -234.116775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.116775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.116775 (E_RNA) where: Base-Base interactions energy: -94.726 where: short stacking energy: -72.970 Base-Backbone interact. energy: -0.520 local terms energy: -138.870891 where: bonds (distance) C4'-P energy: -46.266 bonds (distance) P-C4' energy: -44.024 flat angles C4'-P-C4' energy: -35.842 flat angles P-C4'-P energy: -22.884 tors. eta vs tors. theta energy: 10.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -882.199627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.199627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.199627 (E_RNA) where: Base-Base interactions energy: -614.106 where: short stacking energy: -269.288 Base-Backbone interact. energy: -2.488 local terms energy: -265.606000 where: bonds (distance) C4'-P energy: -51.379 bonds (distance) P-C4' energy: -51.731 flat angles C4'-P-C4' energy: -56.939 flat angles P-C4'-P energy: -31.461 tors. eta vs tors. theta energy: -74.096 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: 3 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -886.966066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.966066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.966066 (E_RNA) where: Base-Base interactions energy: -609.552 where: short stacking energy: -251.430 Base-Backbone interact. energy: -0.814 local terms energy: -276.599309 where: bonds (distance) C4'-P energy: -53.324 bonds (distance) P-C4' energy: -55.515 flat angles C4'-P-C4' energy: -55.883 flat angles P-C4'-P energy: -36.880 tors. eta vs tors. theta energy: -74.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -818.443005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.443005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.443005 (E_RNA) where: Base-Base interactions energy: -557.786 where: short stacking energy: -249.075 Base-Backbone interact. energy: -0.286 local terms energy: -260.370792 where: bonds (distance) C4'-P energy: -45.685 bonds (distance) P-C4' energy: -54.971 flat angles C4'-P-C4' energy: -51.551 flat angles P-C4'-P energy: -39.060 tors. eta vs tors. theta energy: -69.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -799.607887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.607887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.607887 (E_RNA) where: Base-Base interactions energy: -561.017 where: short stacking energy: -254.631 Base-Backbone interact. energy: -0.893 local terms energy: -237.698162 where: bonds (distance) C4'-P energy: -48.902 bonds (distance) P-C4' energy: -42.173 flat angles C4'-P-C4' energy: -49.972 flat angles P-C4'-P energy: -23.671 tors. eta vs tors. theta energy: -72.980 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: 5 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -743.529511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.529511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.529511 (E_RNA) where: Base-Base interactions energy: -499.946 where: short stacking energy: -215.643 Base-Backbone interact. energy: -1.425 local terms energy: -242.158452 where: bonds (distance) C4'-P energy: -48.974 bonds (distance) P-C4' energy: -42.852 flat angles C4'-P-C4' energy: -54.400 flat angles P-C4'-P energy: -32.186 tors. eta vs tors. theta energy: -63.747 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: 6 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -678.156698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.156698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.156698 (E_RNA) where: Base-Base interactions energy: -452.946 where: short stacking energy: -197.491 Base-Backbone interact. energy: -1.094 local terms energy: -224.116196 where: bonds (distance) C4'-P energy: -48.521 bonds (distance) P-C4' energy: -47.022 flat angles C4'-P-C4' energy: -47.666 flat angles P-C4'-P energy: -29.612 tors. eta vs tors. theta energy: -51.295 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: 7, replica: 1 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -392.117079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.117079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.117079 (E_RNA) where: Base-Base interactions energy: -209.703 where: short stacking energy: -104.356 Base-Backbone interact. energy: -1.039 local terms energy: -181.374719 where: bonds (distance) C4'-P energy: -48.804 bonds (distance) P-C4' energy: -47.241 flat angles C4'-P-C4' energy: -44.679 flat angles P-C4'-P energy: -25.652 tors. eta vs tors. theta energy: -14.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -416.974280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.974280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.974280 (E_RNA) where: Base-Base interactions energy: -268.977 where: short stacking energy: -123.877 Base-Backbone interact. energy: -1.219 local terms energy: -146.778692 where: bonds (distance) C4'-P energy: -38.677 bonds (distance) P-C4' energy: -30.677 flat angles C4'-P-C4' energy: -36.302 flat angles P-C4'-P energy: -15.556 tors. eta vs tors. theta energy: -25.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -232.765266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.765266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.765266 (E_RNA) where: Base-Base interactions energy: -80.416 where: short stacking energy: -55.469 Base-Backbone interact. energy: -0.974 local terms energy: -151.376030 where: bonds (distance) C4'-P energy: -46.154 bonds (distance) P-C4' energy: -42.125 flat angles C4'-P-C4' energy: -37.899 flat angles P-C4'-P energy: -30.661 tors. eta vs tors. theta energy: 5.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -234.916824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.916824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.916824 (E_RNA) where: Base-Base interactions energy: -92.929 where: short stacking energy: -50.366 Base-Backbone interact. energy: -1.083 local terms energy: -140.905730 where: bonds (distance) C4'-P energy: -42.347 bonds (distance) P-C4' energy: -43.865 flat angles C4'-P-C4' energy: -41.850 flat angles P-C4'-P energy: -18.584 tors. eta vs tors. theta energy: 5.740 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: 1, replica: 8 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -885.907006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.907006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.907006 (E_RNA) where: Base-Base interactions energy: -605.362 where: short stacking energy: -251.431 Base-Backbone interact. energy: -0.854 local terms energy: -279.690422 where: bonds (distance) C4'-P energy: -50.432 bonds (distance) P-C4' energy: -53.870 flat angles C4'-P-C4' energy: -64.885 flat angles P-C4'-P energy: -40.386 tors. eta vs tors. theta energy: -70.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -889.436709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.436709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.436709 (E_RNA) where: Base-Base interactions energy: -603.697 where: short stacking energy: -261.869 Base-Backbone interact. energy: 1.607 local terms energy: -287.346410 where: bonds (distance) C4'-P energy: -51.249 bonds (distance) P-C4' energy: -57.418 flat angles C4'-P-C4' energy: -59.562 flat angles P-C4'-P energy: -40.783 tors. eta vs tors. theta energy: -78.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -809.765741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.765741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.765741 (E_RNA) where: Base-Base interactions energy: -554.846 where: short stacking energy: -248.788 Base-Backbone interact. energy: 0.581 local terms energy: -255.500727 where: bonds (distance) C4'-P energy: -57.694 bonds (distance) P-C4' energy: -48.587 flat angles C4'-P-C4' energy: -53.586 flat angles P-C4'-P energy: -29.544 tors. eta vs tors. theta energy: -66.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -809.175322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.175322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.175322 (E_RNA) where: Base-Base interactions energy: -543.095 where: short stacking energy: -242.402 Base-Backbone interact. energy: -1.927 local terms energy: -264.153710 where: bonds (distance) C4'-P energy: -46.240 bonds (distance) P-C4' energy: -50.402 flat angles C4'-P-C4' energy: -53.147 flat angles P-C4'-P energy: -34.380 tors. eta vs tors. theta energy: -79.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -718.553882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.553882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.553882 (E_RNA) where: Base-Base interactions energy: -480.649 where: short stacking energy: -212.423 Base-Backbone interact. energy: -0.320 local terms energy: -237.584488 where: bonds (distance) C4'-P energy: -42.132 bonds (distance) P-C4' energy: -43.846 flat angles C4'-P-C4' energy: -58.137 flat angles P-C4'-P energy: -29.676 tors. eta vs tors. theta energy: -63.793 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: 6, replica: 6 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -644.194462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.194462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.194462 (E_RNA) where: Base-Base interactions energy: -436.091 where: short stacking energy: -188.685 Base-Backbone interact. energy: -1.894 local terms energy: -206.210263 where: bonds (distance) C4'-P energy: -43.209 bonds (distance) P-C4' energy: -31.998 flat angles C4'-P-C4' energy: -46.564 flat angles P-C4'-P energy: -38.001 tors. eta vs tors. theta energy: -46.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -422.207699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.207699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.207699 (E_RNA) where: Base-Base interactions energy: -236.833 where: short stacking energy: -132.023 Base-Backbone interact. energy: 1.191 local terms energy: -186.565649 where: bonds (distance) C4'-P energy: -47.127 bonds (distance) P-C4' energy: -48.914 flat angles C4'-P-C4' energy: -45.127 flat angles P-C4'-P energy: -28.157 tors. eta vs tors. theta energy: -17.239 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: 2 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -451.702732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.702732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.702732 (E_RNA) where: Base-Base interactions energy: -266.934 where: short stacking energy: -122.386 Base-Backbone interact. energy: -0.645 local terms energy: -184.124130 where: bonds (distance) C4'-P energy: -46.654 bonds (distance) P-C4' energy: -46.455 flat angles C4'-P-C4' energy: -42.646 flat angles P-C4'-P energy: -27.132 tors. eta vs tors. theta energy: -21.238 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: 403 Temperature: 1.300000 Total energy: -232.502436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.502436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.502436 (E_RNA) where: Base-Base interactions energy: -75.028 where: short stacking energy: -68.557 Base-Backbone interact. energy: 4.636 local terms energy: -162.110551 where: bonds (distance) C4'-P energy: -44.180 bonds (distance) P-C4' energy: -43.896 flat angles C4'-P-C4' energy: -42.948 flat angles P-C4'-P energy: -31.052 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: 10, replica: 4 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -273.499777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.499777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.499777 (E_RNA) where: Base-Base interactions energy: -106.824 where: short stacking energy: -67.407 Base-Backbone interact. energy: -0.684 local terms energy: -165.991681 where: bonds (distance) C4'-P energy: -41.636 bonds (distance) P-C4' energy: -44.271 flat angles C4'-P-C4' energy: -47.893 flat angles P-C4'-P energy: -30.985 tors. eta vs tors. theta energy: -1.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -896.870297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.870297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.870297 (E_RNA) where: Base-Base interactions energy: -616.952 where: short stacking energy: -259.871 Base-Backbone interact. energy: -0.813 local terms energy: -279.105954 where: bonds (distance) C4'-P energy: -53.401 bonds (distance) P-C4' energy: -56.316 flat angles C4'-P-C4' energy: -57.457 flat angles P-C4'-P energy: -32.028 tors. eta vs tors. theta energy: -79.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -870.678855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.678855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.678855 (E_RNA) where: Base-Base interactions energy: -599.714 where: short stacking energy: -264.969 Base-Backbone interact. energy: 0.398 local terms energy: -271.362394 where: bonds (distance) C4'-P energy: -55.262 bonds (distance) P-C4' energy: -51.145 flat angles C4'-P-C4' energy: -54.056 flat angles P-C4'-P energy: -39.790 tors. eta vs tors. theta energy: -71.109 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: 9 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -813.986445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.986445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.986445 (E_RNA) where: Base-Base interactions energy: -551.889 where: short stacking energy: -241.601 Base-Backbone interact. energy: -2.099 local terms energy: -259.997809 where: bonds (distance) C4'-P energy: -44.001 bonds (distance) P-C4' energy: -51.550 flat angles C4'-P-C4' energy: -57.019 flat angles P-C4'-P energy: -41.103 tors. eta vs tors. theta energy: -66.325 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: 10 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -804.247722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.247722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.247722 (E_RNA) where: Base-Base interactions energy: -541.411 where: short stacking energy: -244.127 Base-Backbone interact. energy: 1.242 local terms energy: -264.078159 where: bonds (distance) C4'-P energy: -39.762 bonds (distance) P-C4' energy: -48.099 flat angles C4'-P-C4' energy: -59.189 flat angles P-C4'-P energy: -36.589 tors. eta vs tors. theta energy: -80.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -726.176623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.176623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.176623 (E_RNA) where: Base-Base interactions energy: -487.408 where: short stacking energy: -225.693 Base-Backbone interact. energy: -0.502 local terms energy: -238.266552 where: bonds (distance) C4'-P energy: -42.513 bonds (distance) P-C4' energy: -51.904 flat angles C4'-P-C4' energy: -47.255 flat angles P-C4'-P energy: -34.216 tors. eta vs tors. theta energy: -62.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -660.083103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.083103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.083103 (E_RNA) where: Base-Base interactions energy: -437.196 where: short stacking energy: -203.308 Base-Backbone interact. energy: -1.048 local terms energy: -221.839424 where: bonds (distance) C4'-P energy: -40.759 bonds (distance) P-C4' energy: -28.007 flat angles C4'-P-C4' energy: -54.372 flat angles P-C4'-P energy: -36.554 tors. eta vs tors. theta energy: -62.147 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: 404 Temperature: 1.200000 Total energy: -499.219397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.219397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.219397 (E_RNA) where: Base-Base interactions energy: -311.403 where: short stacking energy: -139.362 Base-Backbone interact. energy: 0.254 local terms energy: -188.070858 where: bonds (distance) C4'-P energy: -49.728 bonds (distance) P-C4' energy: -49.062 flat angles C4'-P-C4' energy: -40.141 flat angles P-C4'-P energy: -23.755 tors. eta vs tors. theta energy: -25.385 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: 1 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -394.995639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.995639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.995639 (E_RNA) where: Base-Base interactions energy: -206.786 where: short stacking energy: -118.233 Base-Backbone interact. energy: 0.025 local terms energy: -188.234244 where: bonds (distance) C4'-P energy: -47.778 bonds (distance) P-C4' energy: -54.163 flat angles C4'-P-C4' energy: -47.923 flat angles P-C4'-P energy: -22.051 tors. eta vs tors. theta energy: -16.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -268.008673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.008673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.008673 (E_RNA) where: Base-Base interactions energy: -121.073 where: short stacking energy: -74.419 Base-Backbone interact. energy: -0.349 local terms energy: -146.586636 where: bonds (distance) C4'-P energy: -44.637 bonds (distance) P-C4' energy: -39.823 flat angles C4'-P-C4' energy: -42.315 flat angles P-C4'-P energy: -22.028 tors. eta vs tors. theta energy: 2.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -226.594385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.594385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.594385 (E_RNA) where: Base-Base interactions energy: -116.914 where: short stacking energy: -80.033 Base-Backbone interact. energy: -1.314 local terms energy: -108.367195 where: bonds (distance) C4'-P energy: -21.717 bonds (distance) P-C4' energy: -38.083 flat angles C4'-P-C4' energy: -32.516 flat angles P-C4'-P energy: -23.098 tors. eta vs tors. theta energy: 7.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -893.655754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.655754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.655754 (E_RNA) where: Base-Base interactions energy: -609.248 where: short stacking energy: -265.296 Base-Backbone interact. energy: -2.156 local terms energy: -282.251122 where: bonds (distance) C4'-P energy: -51.438 bonds (distance) P-C4' energy: -57.196 flat angles C4'-P-C4' energy: -55.400 flat angles P-C4'-P energy: -38.775 tors. eta vs tors. theta energy: -79.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -875.723447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.723447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.723447 (E_RNA) where: Base-Base interactions energy: -605.094 where: short stacking energy: -250.035 Base-Backbone interact. energy: -0.756 local terms energy: -269.873175 where: bonds (distance) C4'-P energy: -56.544 bonds (distance) P-C4' energy: -44.926 flat angles C4'-P-C4' energy: -56.877 flat angles P-C4'-P energy: -38.801 tors. eta vs tors. theta energy: -72.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -811.798379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.798379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.798379 (E_RNA) where: Base-Base interactions energy: -554.193 where: short stacking energy: -263.424 Base-Backbone interact. energy: -0.961 local terms energy: -256.644167 where: bonds (distance) C4'-P energy: -45.587 bonds (distance) P-C4' energy: -39.852 flat angles C4'-P-C4' energy: -61.272 flat angles P-C4'-P energy: -39.647 tors. eta vs tors. theta energy: -70.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -818.496974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.496974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.496974 (E_RNA) where: Base-Base interactions energy: -555.845 where: short stacking energy: -244.694 Base-Backbone interact. energy: -0.341 local terms energy: -262.310234 where: bonds (distance) C4'-P energy: -48.473 bonds (distance) P-C4' energy: -56.952 flat angles C4'-P-C4' energy: -56.351 flat angles P-C4'-P energy: -32.895 tors. eta vs tors. theta energy: -67.639 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: 5 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -710.373395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.373395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.373395 (E_RNA) where: Base-Base interactions energy: -460.371 where: short stacking energy: -209.895 Base-Backbone interact. energy: -0.693 local terms energy: -249.309277 where: bonds (distance) C4'-P energy: -54.154 bonds (distance) P-C4' energy: -50.673 flat angles C4'-P-C4' energy: -49.271 flat angles P-C4'-P energy: -29.458 tors. eta vs tors. theta energy: -65.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -623.613221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.613221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.613221 (E_RNA) where: Base-Base interactions energy: -408.465 where: short stacking energy: -185.361 Base-Backbone interact. energy: -0.718 local terms energy: -214.431040 where: bonds (distance) C4'-P energy: -43.732 bonds (distance) P-C4' energy: -47.377 flat angles C4'-P-C4' energy: -49.459 flat angles P-C4'-P energy: -34.704 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: 7, replica: 2 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -553.745176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.745176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.745176 (E_RNA) where: Base-Base interactions energy: -352.712 where: short stacking energy: -173.056 Base-Backbone interact. energy: -0.775 local terms energy: -200.258018 where: bonds (distance) C4'-P energy: -42.930 bonds (distance) P-C4' energy: -41.424 flat angles C4'-P-C4' energy: -46.138 flat angles P-C4'-P energy: -22.214 tors. eta vs tors. theta energy: -47.552 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: 1 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -400.933497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.933497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.933497 (E_RNA) where: Base-Base interactions energy: -221.725 where: short stacking energy: -113.547 Base-Backbone interact. energy: 2.728 local terms energy: -181.936964 where: bonds (distance) C4'-P energy: -41.245 bonds (distance) P-C4' energy: -55.062 flat angles C4'-P-C4' energy: -42.867 flat angles P-C4'-P energy: -26.997 tors. eta vs tors. theta energy: -15.766 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: 4 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -288.290092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.290092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.290092 (E_RNA) where: Base-Base interactions energy: -145.396 where: short stacking energy: -106.814 Base-Backbone interact. energy: 2.036 local terms energy: -144.929571 where: bonds (distance) C4'-P energy: -41.484 bonds (distance) P-C4' energy: -49.584 flat angles C4'-P-C4' energy: -33.401 flat angles P-C4'-P energy: -6.460 tors. eta vs tors. theta energy: -14.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -300.725657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.725657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.725657 (E_RNA) where: Base-Base interactions energy: -165.597 where: short stacking energy: -91.791 Base-Backbone interact. energy: -1.294 local terms energy: -133.835177 where: bonds (distance) C4'-P energy: -36.483 bonds (distance) P-C4' energy: -40.552 flat angles C4'-P-C4' energy: -29.863 flat angles P-C4'-P energy: -27.081 tors. eta vs tors. theta energy: 0.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -891.776571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.776571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.776571 (E_RNA) where: Base-Base interactions energy: -612.923 where: short stacking energy: -252.117 Base-Backbone interact. energy: -0.782 local terms energy: -278.072086 where: bonds (distance) C4'-P energy: -52.248 bonds (distance) P-C4' energy: -53.141 flat angles C4'-P-C4' energy: -64.490 flat angles P-C4'-P energy: -37.977 tors. eta vs tors. theta energy: -70.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -879.789641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.789641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.789641 (E_RNA) where: Base-Base interactions energy: -604.171 where: short stacking energy: -266.757 Base-Backbone interact. energy: 0.039 local terms energy: -275.658200 where: bonds (distance) C4'-P energy: -54.647 bonds (distance) P-C4' energy: -51.097 flat angles C4'-P-C4' energy: -57.897 flat angles P-C4'-P energy: -36.829 tors. eta vs tors. theta energy: -75.188 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: 3, replica: 10 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -821.981842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.981842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.981842 (E_RNA) where: Base-Base interactions energy: -564.105 where: short stacking energy: -256.352 Base-Backbone interact. energy: 3.711 local terms energy: -261.588478 where: bonds (distance) C4'-P energy: -32.828 bonds (distance) P-C4' energy: -48.620 flat angles C4'-P-C4' energy: -54.219 flat angles P-C4'-P energy: -45.733 tors. eta vs tors. theta energy: -80.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -801.757521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.757521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.757521 (E_RNA) where: Base-Base interactions energy: -544.598 where: short stacking energy: -240.442 Base-Backbone interact. energy: -1.817 local terms energy: -255.342645 where: bonds (distance) C4'-P energy: -43.867 bonds (distance) P-C4' energy: -45.373 flat angles C4'-P-C4' energy: -56.926 flat angles P-C4'-P energy: -38.184 tors. eta vs tors. theta energy: -70.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -729.846047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.846047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.846047 (E_RNA) where: Base-Base interactions energy: -489.164 where: short stacking energy: -211.687 Base-Backbone interact. energy: -3.094 local terms energy: -237.588242 where: bonds (distance) C4'-P energy: -45.036 bonds (distance) P-C4' energy: -42.844 flat angles C4'-P-C4' energy: -56.314 flat angles P-C4'-P energy: -39.501 tors. eta vs tors. theta energy: -53.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -667.191902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.191902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.191902 (E_RNA) where: Base-Base interactions energy: -437.433 where: short stacking energy: -185.165 Base-Backbone interact. energy: -0.627 local terms energy: -229.132608 where: bonds (distance) C4'-P energy: -43.773 bonds (distance) P-C4' energy: -52.095 flat angles C4'-P-C4' energy: -46.357 flat angles P-C4'-P energy: -38.137 tors. eta vs tors. theta energy: -48.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -553.915593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.915593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.915593 (E_RNA) where: Base-Base interactions energy: -353.191 where: short stacking energy: -156.641 Base-Backbone interact. energy: -0.579 local terms energy: -200.145549 where: bonds (distance) C4'-P energy: -46.701 bonds (distance) P-C4' energy: -48.318 flat angles C4'-P-C4' energy: -46.126 flat angles P-C4'-P energy: -23.144 tors. eta vs tors. theta energy: -35.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -440.812093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.812093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.812093 (E_RNA) where: Base-Base interactions energy: -260.443 where: short stacking energy: -142.666 Base-Backbone interact. energy: -0.722 local terms energy: -179.646622 where: bonds (distance) C4'-P energy: -46.150 bonds (distance) P-C4' energy: -48.404 flat angles C4'-P-C4' energy: -39.998 flat angles P-C4'-P energy: -15.754 tors. eta vs tors. theta energy: -29.340 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: 7 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -321.889054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.889054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.889054 (E_RNA) where: Base-Base interactions energy: -149.623 where: short stacking energy: -99.592 Base-Backbone interact. energy: 2.779 local terms energy: -175.045045 where: bonds (distance) C4'-P energy: -40.102 bonds (distance) P-C4' energy: -53.789 flat angles C4'-P-C4' energy: -35.164 flat angles P-C4'-P energy: -23.639 tors. eta vs tors. theta energy: -22.351 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: 10, replica: 4 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -253.654366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.654366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.654366 (E_RNA) where: Base-Base interactions energy: -121.248 where: short stacking energy: -62.244 Base-Backbone interact. energy: 3.963 local terms energy: -136.368987 where: bonds (distance) C4'-P energy: -36.210 bonds (distance) P-C4' energy: -47.824 flat angles C4'-P-C4' energy: -41.918 flat angles P-C4'-P energy: -17.316 tors. eta vs tors. theta energy: 6.898 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: 1, replica: 8 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -883.704202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.704202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.704202 (E_RNA) where: Base-Base interactions energy: -621.658 where: short stacking energy: -260.447 Base-Backbone interact. energy: -1.117 local terms energy: -260.929364 where: bonds (distance) C4'-P energy: -44.661 bonds (distance) P-C4' energy: -51.843 flat angles C4'-P-C4' energy: -53.510 flat angles P-C4'-P energy: -39.524 tors. eta vs tors. theta energy: -71.392 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: 2, replica: 3 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -886.723752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.723752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.723752 (E_RNA) where: Base-Base interactions energy: -602.957 where: short stacking energy: -258.814 Base-Backbone interact. energy: 1.123 local terms energy: -284.889506 where: bonds (distance) C4'-P energy: -53.969 bonds (distance) P-C4' energy: -56.670 flat angles C4'-P-C4' energy: -57.052 flat angles P-C4'-P energy: -44.985 tors. eta vs tors. theta energy: -72.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -847.255487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.255487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.255487 (E_RNA) where: Base-Base interactions energy: -571.724 where: short stacking energy: -270.171 Base-Backbone interact. energy: -1.874 local terms energy: -273.657895 where: bonds (distance) C4'-P energy: -49.439 bonds (distance) P-C4' energy: -49.885 flat angles C4'-P-C4' energy: -57.197 flat angles P-C4'-P energy: -36.443 tors. eta vs tors. theta energy: -80.695 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: 9 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -804.051114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.051114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.051114 (E_RNA) where: Base-Base interactions energy: -554.804 where: short stacking energy: -247.487 Base-Backbone interact. energy: -0.451 local terms energy: -248.796134 where: bonds (distance) C4'-P energy: -49.147 bonds (distance) P-C4' energy: -47.071 flat angles C4'-P-C4' energy: -52.416 flat angles P-C4'-P energy: -27.575 tors. eta vs tors. theta energy: -72.587 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: 5 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -730.280977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.280977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.280977 (E_RNA) where: Base-Base interactions energy: -476.917 where: short stacking energy: -223.530 Base-Backbone interact. energy: -1.999 local terms energy: -251.364783 where: bonds (distance) C4'-P energy: -50.732 bonds (distance) P-C4' energy: -45.181 flat angles C4'-P-C4' energy: -51.833 flat angles P-C4'-P energy: -38.736 tors. eta vs tors. theta energy: -64.883 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: 407 Temperature: 1.150000 Total energy: -705.550509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.550509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.550509 (E_RNA) where: Base-Base interactions energy: -471.870 where: short stacking energy: -193.100 Base-Backbone interact. energy: -0.065 local terms energy: -233.616049 where: bonds (distance) C4'-P energy: -41.981 bonds (distance) P-C4' energy: -55.160 flat angles C4'-P-C4' energy: -53.545 flat angles P-C4'-P energy: -31.138 tors. eta vs tors. theta energy: -51.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -551.764274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.764274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.764274 (E_RNA) where: Base-Base interactions energy: -351.172 where: short stacking energy: -163.759 Base-Backbone interact. energy: 2.627 local terms energy: -203.219510 where: bonds (distance) C4'-P energy: -52.447 bonds (distance) P-C4' energy: -42.667 flat angles C4'-P-C4' energy: -33.238 flat angles P-C4'-P energy: -35.432 tors. eta vs tors. theta energy: -39.435 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: 1 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -441.531862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.531862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.531862 (E_RNA) where: Base-Base interactions energy: -254.236 where: short stacking energy: -131.441 Base-Backbone interact. energy: 1.538 local terms energy: -188.833750 where: bonds (distance) C4'-P energy: -42.468 bonds (distance) P-C4' energy: -51.219 flat angles C4'-P-C4' energy: -51.197 flat angles P-C4'-P energy: -26.826 tors. eta vs tors. theta energy: -17.123 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: 7 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -319.580920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.580920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.580920 (E_RNA) where: Base-Base interactions energy: -169.733 where: short stacking energy: -81.295 Base-Backbone interact. energy: 4.168 local terms energy: -154.015767 where: bonds (distance) C4'-P energy: -45.336 bonds (distance) P-C4' energy: -42.849 flat angles C4'-P-C4' energy: -39.887 flat angles P-C4'-P energy: -25.999 tors. eta vs tors. theta energy: 0.056 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: 4 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -237.805404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.805404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.805404 (E_RNA) where: Base-Base interactions energy: -104.842 where: short stacking energy: -70.481 Base-Backbone interact. energy: -1.016 local terms energy: -131.948058 where: bonds (distance) C4'-P energy: -33.553 bonds (distance) P-C4' energy: -46.704 flat angles C4'-P-C4' energy: -36.174 flat angles P-C4'-P energy: -24.721 tors. eta vs tors. theta energy: 9.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -889.565384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.565384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.565384 (E_RNA) where: Base-Base interactions energy: -623.112 where: short stacking energy: -275.776 Base-Backbone interact. energy: -0.979 local terms energy: -265.474239 where: bonds (distance) C4'-P energy: -47.475 bonds (distance) P-C4' energy: -48.084 flat angles C4'-P-C4' energy: -56.354 flat angles P-C4'-P energy: -39.716 tors. eta vs tors. theta energy: -73.846 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: 408 Temperature: 0.950000 Total energy: -881.139552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.139552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.139552 (E_RNA) where: Base-Base interactions energy: -613.913 where: short stacking energy: -270.719 Base-Backbone interact. energy: -0.745 local terms energy: -266.481766 where: bonds (distance) C4'-P energy: -45.479 bonds (distance) P-C4' energy: -49.801 flat angles C4'-P-C4' energy: -60.557 flat angles P-C4'-P energy: -38.953 tors. eta vs tors. theta energy: -71.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -816.311562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.311562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.311562 (E_RNA) where: Base-Base interactions energy: -559.836 where: short stacking energy: -237.090 Base-Backbone interact. energy: -0.446 local terms energy: -256.029883 where: bonds (distance) C4'-P energy: -42.564 bonds (distance) P-C4' energy: -51.452 flat angles C4'-P-C4' energy: -53.893 flat angles P-C4'-P energy: -39.839 tors. eta vs tors. theta energy: -68.281 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: 10 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -815.702077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.702077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.702077 (E_RNA) where: Base-Base interactions energy: -552.498 where: short stacking energy: -246.065 Base-Backbone interact. energy: -0.049 local terms energy: -263.155000 where: bonds (distance) C4'-P energy: -47.090 bonds (distance) P-C4' energy: -56.580 flat angles C4'-P-C4' energy: -51.080 flat angles P-C4'-P energy: -32.620 tors. eta vs tors. theta energy: -75.784 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: 408 Temperature: 1.100000 Total energy: -724.199618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.199618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.199618 (E_RNA) where: Base-Base interactions energy: -472.331 where: short stacking energy: -215.416 Base-Backbone interact. energy: -0.950 local terms energy: -250.918484 where: bonds (distance) C4'-P energy: -49.651 bonds (distance) P-C4' energy: -50.952 flat angles C4'-P-C4' energy: -54.998 flat angles P-C4'-P energy: -30.688 tors. eta vs tors. theta energy: -64.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -676.292503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.292503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.292503 (E_RNA) where: Base-Base interactions energy: -455.558 where: short stacking energy: -197.430 Base-Backbone interact. energy: -0.553 local terms energy: -220.181461 where: bonds (distance) C4'-P energy: -40.790 bonds (distance) P-C4' energy: -42.094 flat angles C4'-P-C4' energy: -50.839 flat angles P-C4'-P energy: -27.846 tors. eta vs tors. theta energy: -58.613 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: 2 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -571.025426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.025426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.025426 (E_RNA) where: Base-Base interactions energy: -356.704 where: short stacking energy: -173.018 Base-Backbone interact. energy: -0.544 local terms energy: -213.777381 where: bonds (distance) C4'-P energy: -52.083 bonds (distance) P-C4' energy: -42.498 flat angles C4'-P-C4' energy: -43.017 flat angles P-C4'-P energy: -29.195 tors. eta vs tors. theta energy: -46.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -484.356944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.356944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.356944 (E_RNA) where: Base-Base interactions energy: -293.776 where: short stacking energy: -138.483 Base-Backbone interact. energy: -0.321 local terms energy: -190.259389 where: bonds (distance) C4'-P energy: -40.378 bonds (distance) P-C4' energy: -44.100 flat angles C4'-P-C4' energy: -53.831 flat angles P-C4'-P energy: -26.716 tors. eta vs tors. theta energy: -25.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -300.161208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.161208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.161208 (E_RNA) where: Base-Base interactions energy: -149.127 where: short stacking energy: -89.083 Base-Backbone interact. energy: 2.646 local terms energy: -153.680775 where: bonds (distance) C4'-P energy: -46.926 bonds (distance) P-C4' energy: -44.610 flat angles C4'-P-C4' energy: -44.769 flat angles P-C4'-P energy: -14.961 tors. eta vs tors. theta energy: -2.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -293.528965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.528965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.528965 (E_RNA) where: Base-Base interactions energy: -143.485 where: short stacking energy: -113.010 Base-Backbone interact. energy: -0.378 local terms energy: -149.665568 where: bonds (distance) C4'-P energy: -39.236 bonds (distance) P-C4' energy: -32.624 flat angles C4'-P-C4' energy: -46.014 flat angles P-C4'-P energy: -24.682 tors. eta vs tors. theta energy: -7.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -885.961609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.961609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.961609 (E_RNA) where: Base-Base interactions energy: -607.623 where: short stacking energy: -254.208 Base-Backbone interact. energy: -1.700 local terms energy: -276.638838 where: bonds (distance) C4'-P energy: -51.869 bonds (distance) P-C4' energy: -44.252 flat angles C4'-P-C4' energy: -65.321 flat angles P-C4'-P energy: -44.421 tors. eta vs tors. theta energy: -70.775 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: 8 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -871.245805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.245805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.245805 (E_RNA) where: Base-Base interactions energy: -596.688 where: short stacking energy: -243.003 Base-Backbone interact. energy: 0.609 local terms energy: -275.167312 where: bonds (distance) C4'-P energy: -52.052 bonds (distance) P-C4' energy: -49.916 flat angles C4'-P-C4' energy: -59.988 flat angles P-C4'-P energy: -39.608 tors. eta vs tors. theta energy: -73.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -813.828781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.828781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.828781 (E_RNA) where: Base-Base interactions energy: -554.195 where: short stacking energy: -250.346 Base-Backbone interact. energy: -0.577 local terms energy: -259.057017 where: bonds (distance) C4'-P energy: -46.251 bonds (distance) P-C4' energy: -44.665 flat angles C4'-P-C4' energy: -53.665 flat angles P-C4'-P energy: -41.328 tors. eta vs tors. theta energy: -73.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -802.233194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.233194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.233194 (E_RNA) where: Base-Base interactions energy: -554.929 where: short stacking energy: -251.002 Base-Backbone interact. energy: -2.647 local terms energy: -244.656692 where: bonds (distance) C4'-P energy: -39.126 bonds (distance) P-C4' energy: -47.725 flat angles C4'-P-C4' energy: -53.507 flat angles P-C4'-P energy: -34.355 tors. eta vs tors. theta energy: -69.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -677.267346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.267346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.267346 (E_RNA) where: Base-Base interactions energy: -451.589 where: short stacking energy: -206.542 Base-Backbone interact. energy: -0.509 local terms energy: -225.170050 where: bonds (distance) C4'-P energy: -38.774 bonds (distance) P-C4' energy: -59.729 flat angles C4'-P-C4' energy: -47.536 flat angles P-C4'-P energy: -21.617 tors. eta vs tors. theta energy: -57.514 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: 6 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -647.007137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.007137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.007137 (E_RNA) where: Base-Base interactions energy: -422.333 where: short stacking energy: -182.838 Base-Backbone interact. energy: 0.652 local terms energy: -225.326399 where: bonds (distance) C4'-P energy: -37.351 bonds (distance) P-C4' energy: -50.085 flat angles C4'-P-C4' energy: -53.147 flat angles P-C4'-P energy: -31.871 tors. eta vs tors. theta energy: -52.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -584.892847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.892847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.892847 (E_RNA) where: Base-Base interactions energy: -381.868 where: short stacking energy: -166.955 Base-Backbone interact. energy: -1.174 local terms energy: -201.850818 where: bonds (distance) C4'-P energy: -44.983 bonds (distance) P-C4' energy: -37.938 flat angles C4'-P-C4' energy: -43.912 flat angles P-C4'-P energy: -33.719 tors. eta vs tors. theta energy: -41.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -486.607741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.607741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.607741 (E_RNA) where: Base-Base interactions energy: -301.418 where: short stacking energy: -159.691 Base-Backbone interact. energy: -0.409 local terms energy: -184.780516 where: bonds (distance) C4'-P energy: -49.280 bonds (distance) P-C4' energy: -30.600 flat angles C4'-P-C4' energy: -39.086 flat angles P-C4'-P energy: -32.321 tors. eta vs tors. theta energy: -33.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -274.984925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.984925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.984925 (E_RNA) where: Base-Base interactions energy: -117.132 where: short stacking energy: -71.315 Base-Backbone interact. energy: -1.299 local terms energy: -156.553933 where: bonds (distance) C4'-P energy: -53.250 bonds (distance) P-C4' energy: -47.957 flat angles C4'-P-C4' energy: -38.241 flat angles P-C4'-P energy: -21.341 tors. eta vs tors. theta energy: 4.235 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: 409 Temperature: 1.350000 Total energy: -289.368177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.368177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.368177 (E_RNA) where: Base-Base interactions energy: -130.013 where: short stacking energy: -70.028 Base-Backbone interact. energy: -0.623 local terms energy: -158.732204 where: bonds (distance) C4'-P energy: -39.943 bonds (distance) P-C4' energy: -56.613 flat angles C4'-P-C4' energy: -19.813 flat angles P-C4'-P energy: -34.214 tors. eta vs tors. theta energy: -8.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -889.863942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.863942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.863942 (E_RNA) where: Base-Base interactions energy: -622.722 where: short stacking energy: -269.355 Base-Backbone interact. energy: -0.390 local terms energy: -266.752796 where: bonds (distance) C4'-P energy: -47.635 bonds (distance) P-C4' energy: -46.582 flat angles C4'-P-C4' energy: -55.738 flat angles P-C4'-P energy: -37.870 tors. eta vs tors. theta energy: -78.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -877.251985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.251985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.251985 (E_RNA) where: Base-Base interactions energy: -602.758 where: short stacking energy: -266.074 Base-Backbone interact. energy: 0.712 local terms energy: -275.206000 where: bonds (distance) C4'-P energy: -48.786 bonds (distance) P-C4' energy: -49.178 flat angles C4'-P-C4' energy: -62.219 flat angles P-C4'-P energy: -41.629 tors. eta vs tors. theta energy: -73.395 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: 10 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -844.130181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.130181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.130181 (E_RNA) where: Base-Base interactions energy: -586.807 where: short stacking energy: -261.099 Base-Backbone interact. energy: -2.156 local terms energy: -255.167671 where: bonds (distance) C4'-P energy: -45.359 bonds (distance) P-C4' energy: -49.628 flat angles C4'-P-C4' energy: -50.048 flat angles P-C4'-P energy: -32.638 tors. eta vs tors. theta energy: -77.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -791.087340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.087340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.087340 (E_RNA) where: Base-Base interactions energy: -540.750 where: short stacking energy: -244.232 Base-Backbone interact. energy: -0.414 local terms energy: -249.923775 where: bonds (distance) C4'-P energy: -43.357 bonds (distance) P-C4' energy: -46.841 flat angles C4'-P-C4' energy: -54.626 flat angles P-C4'-P energy: -34.612 tors. eta vs tors. theta energy: -70.487 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: 5 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -723.805019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.805019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.805019 (E_RNA) where: Base-Base interactions energy: -461.670 where: short stacking energy: -229.878 Base-Backbone interact. energy: 0.959 local terms energy: -263.093685 where: bonds (distance) C4'-P energy: -47.761 bonds (distance) P-C4' energy: -52.676 flat angles C4'-P-C4' energy: -55.972 flat angles P-C4'-P energy: -41.097 tors. eta vs tors. theta energy: -65.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -663.971084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.971084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.971084 (E_RNA) where: Base-Base interactions energy: -440.796 where: short stacking energy: -193.338 Base-Backbone interact. energy: -1.617 local terms energy: -221.557979 where: bonds (distance) C4'-P energy: -47.128 bonds (distance) P-C4' energy: -57.288 flat angles C4'-P-C4' energy: -40.196 flat angles P-C4'-P energy: -22.926 tors. eta vs tors. theta energy: -54.019 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: 410 Temperature: 1.200000 Total energy: -559.014399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.014399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.014399 (E_RNA) where: Base-Base interactions energy: -345.710 where: short stacking energy: -163.546 Base-Backbone interact. energy: -1.206 local terms energy: -212.098461 where: bonds (distance) C4'-P energy: -51.792 bonds (distance) P-C4' energy: -52.800 flat angles C4'-P-C4' energy: -41.657 flat angles P-C4'-P energy: -26.837 tors. eta vs tors. theta energy: -39.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -502.763260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.763260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.763260 (E_RNA) where: Base-Base interactions energy: -307.704 where: short stacking energy: -151.689 Base-Backbone interact. energy: -0.815 local terms energy: -194.243640 where: bonds (distance) C4'-P energy: -37.505 bonds (distance) P-C4' energy: -46.479 flat angles C4'-P-C4' energy: -47.534 flat angles P-C4'-P energy: -30.470 tors. eta vs tors. theta energy: -32.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -299.665880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.665880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.665880 (E_RNA) where: Base-Base interactions energy: -141.184 where: short stacking energy: -72.959 Base-Backbone interact. energy: -1.237 local terms energy: -157.244730 where: bonds (distance) C4'-P energy: -43.317 bonds (distance) P-C4' energy: -43.281 flat angles C4'-P-C4' energy: -28.586 flat angles P-C4'-P energy: -33.666 tors. eta vs tors. theta energy: -8.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -211.782460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.782460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.782460 (E_RNA) where: Base-Base interactions energy: -88.444 where: short stacking energy: -45.878 Base-Backbone interact. energy: 0.585 local terms energy: -123.923502 where: bonds (distance) C4'-P energy: -37.418 bonds (distance) P-C4' energy: -36.713 flat angles C4'-P-C4' energy: -41.453 flat angles P-C4'-P energy: -21.022 tors. eta vs tors. theta energy: 12.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -891.841601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.841601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.841601 (E_RNA) where: Base-Base interactions energy: -614.808 where: short stacking energy: -262.106 Base-Backbone interact. energy: -1.649 local terms energy: -275.385222 where: bonds (distance) C4'-P energy: -49.063 bonds (distance) P-C4' energy: -53.000 flat angles C4'-P-C4' energy: -57.331 flat angles P-C4'-P energy: -41.989 tors. eta vs tors. theta energy: -74.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -877.520544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.520544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.520544 (E_RNA) where: Base-Base interactions energy: -601.645 where: short stacking energy: -260.000 Base-Backbone interact. energy: -1.962 local terms energy: -273.913115 where: bonds (distance) C4'-P energy: -53.509 bonds (distance) P-C4' energy: -50.811 flat angles C4'-P-C4' energy: -58.138 flat angles P-C4'-P energy: -33.788 tors. eta vs tors. theta energy: -77.667 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: 3, replica: 10 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -826.423101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.423101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.423101 (E_RNA) where: Base-Base interactions energy: -569.790 where: short stacking energy: -245.467 Base-Backbone interact. energy: -0.269 local terms energy: -256.364600 where: bonds (distance) C4'-P energy: -43.601 bonds (distance) P-C4' energy: -56.903 flat angles C4'-P-C4' energy: -50.916 flat angles P-C4'-P energy: -33.208 tors. eta vs tors. theta energy: -71.737 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: 9 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -793.550014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.550014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.550014 (E_RNA) where: Base-Base interactions energy: -533.920 where: short stacking energy: -245.948 Base-Backbone interact. energy: 1.511 local terms energy: -261.141392 where: bonds (distance) C4'-P energy: -43.396 bonds (distance) P-C4' energy: -54.057 flat angles C4'-P-C4' energy: -46.515 flat angles P-C4'-P energy: -42.578 tors. eta vs tors. theta energy: -74.596 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: 5 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -703.633664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.633664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.633664 (E_RNA) where: Base-Base interactions energy: -478.082 where: short stacking energy: -208.215 Base-Backbone interact. energy: -0.627 local terms energy: -224.924813 where: bonds (distance) C4'-P energy: -43.793 bonds (distance) P-C4' energy: -47.400 flat angles C4'-P-C4' energy: -40.951 flat angles P-C4'-P energy: -29.375 tors. eta vs tors. theta energy: -63.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -664.760628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.760628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.760628 (E_RNA) where: Base-Base interactions energy: -451.398 where: short stacking energy: -177.894 Base-Backbone interact. energy: -0.730 local terms energy: -212.632708 where: bonds (distance) C4'-P energy: -43.086 bonds (distance) P-C4' energy: -56.028 flat angles C4'-P-C4' energy: -42.601 flat angles P-C4'-P energy: -27.697 tors. eta vs tors. theta energy: -43.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -579.338698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.338698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.338698 (E_RNA) where: Base-Base interactions energy: -363.900 where: short stacking energy: -171.219 Base-Backbone interact. energy: -1.418 local terms energy: -214.021071 where: bonds (distance) C4'-P energy: -48.262 bonds (distance) P-C4' energy: -46.919 flat angles C4'-P-C4' energy: -46.003 flat angles P-C4'-P energy: -29.663 tors. eta vs tors. theta energy: -43.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -441.125650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.125650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.125650 (E_RNA) where: Base-Base interactions energy: -269.894 where: short stacking energy: -131.953 Base-Backbone interact. energy: -1.175 local terms energy: -170.055709 where: bonds (distance) C4'-P energy: -46.715 bonds (distance) P-C4' energy: -48.766 flat angles C4'-P-C4' energy: -32.646 flat angles P-C4'-P energy: -24.241 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: 9, replica: 7 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -277.653271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.653271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.653271 (E_RNA) where: Base-Base interactions energy: -123.681 where: short stacking energy: -64.573 Base-Backbone interact. energy: 0.340 local terms energy: -154.311633 where: bonds (distance) C4'-P energy: -48.366 bonds (distance) P-C4' energy: -40.568 flat angles C4'-P-C4' energy: -43.540 flat angles P-C4'-P energy: -25.706 tors. eta vs tors. theta energy: 3.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -222.915053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.915053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.915053 (E_RNA) where: Base-Base interactions energy: -89.427 where: short stacking energy: -71.695 Base-Backbone interact. energy: 1.747 local terms energy: -135.234861 where: bonds (distance) C4'-P energy: -35.162 bonds (distance) P-C4' energy: -45.019 flat angles C4'-P-C4' energy: -35.180 flat angles P-C4'-P energy: -22.529 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: 1, replica: 8 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -883.257819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.257819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.257819 (E_RNA) where: Base-Base interactions energy: -598.410 where: short stacking energy: -259.534 Base-Backbone interact. energy: -1.604 local terms energy: -283.243485 where: bonds (distance) C4'-P energy: -53.801 bonds (distance) P-C4' energy: -51.997 flat angles C4'-P-C4' energy: -64.884 flat angles P-C4'-P energy: -37.676 tors. eta vs tors. theta energy: -74.886 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: 3 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -878.016236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.016236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.016236 (E_RNA) where: Base-Base interactions energy: -605.984 where: short stacking energy: -252.607 Base-Backbone interact. energy: -1.930 local terms energy: -270.101725 where: bonds (distance) C4'-P energy: -52.735 bonds (distance) P-C4' energy: -48.780 flat angles C4'-P-C4' energy: -59.776 flat angles P-C4'-P energy: -36.223 tors. eta vs tors. theta energy: -72.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -810.168595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.168595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.168595 (E_RNA) where: Base-Base interactions energy: -551.581 where: short stacking energy: -245.448 Base-Backbone interact. energy: -2.345 local terms energy: -256.242468 where: bonds (distance) C4'-P energy: -44.859 bonds (distance) P-C4' energy: -50.895 flat angles C4'-P-C4' energy: -50.337 flat angles P-C4'-P energy: -36.129 tors. eta vs tors. theta energy: -74.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -790.749600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.749600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.749600 (E_RNA) where: Base-Base interactions energy: -542.339 where: short stacking energy: -232.303 Base-Backbone interact. energy: -1.436 local terms energy: -246.974408 where: bonds (distance) C4'-P energy: -51.859 bonds (distance) P-C4' energy: -51.349 flat angles C4'-P-C4' energy: -48.095 flat angles P-C4'-P energy: -28.787 tors. eta vs tors. theta energy: -66.885 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: 6 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -681.936618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.936618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.936618 (E_RNA) where: Base-Base interactions energy: -459.161 where: short stacking energy: -205.566 Base-Backbone interact. energy: -0.300 local terms energy: -222.475929 where: bonds (distance) C4'-P energy: -40.316 bonds (distance) P-C4' energy: -41.610 flat angles C4'-P-C4' energy: -50.417 flat angles P-C4'-P energy: -28.447 tors. eta vs tors. theta energy: -61.685 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: 5 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -679.291640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.291640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.291640 (E_RNA) where: Base-Base interactions energy: -446.853 where: short stacking energy: -188.863 Base-Backbone interact. energy: -2.901 local terms energy: -229.537363 where: bonds (distance) C4'-P energy: -46.612 bonds (distance) P-C4' energy: -51.015 flat angles C4'-P-C4' energy: -46.743 flat angles P-C4'-P energy: -29.346 tors. eta vs tors. theta energy: -55.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -608.747896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.747896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.747896 (E_RNA) where: Base-Base interactions energy: -385.434 where: short stacking energy: -190.380 Base-Backbone interact. energy: -0.499 local terms energy: -222.815684 where: bonds (distance) C4'-P energy: -39.356 bonds (distance) P-C4' energy: -44.332 flat angles C4'-P-C4' energy: -54.784 flat angles P-C4'-P energy: -38.071 tors. eta vs tors. theta energy: -46.272 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: 1 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -438.049554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.049554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.049554 (E_RNA) where: Base-Base interactions energy: -258.486 where: short stacking energy: -118.244 Base-Backbone interact. energy: -0.908 local terms energy: -178.655694 where: bonds (distance) C4'-P energy: -52.485 bonds (distance) P-C4' energy: -37.464 flat angles C4'-P-C4' energy: -50.358 flat angles P-C4'-P energy: -27.682 tors. eta vs tors. theta energy: -10.666 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: 9, replica: 4 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -228.265209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.265209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.265209 (E_RNA) where: Base-Base interactions energy: -71.906 where: short stacking energy: -63.705 Base-Backbone interact. energy: 2.911 local terms energy: -159.270080 where: bonds (distance) C4'-P energy: -41.196 bonds (distance) P-C4' energy: -48.914 flat angles C4'-P-C4' energy: -46.137 flat angles P-C4'-P energy: -31.250 tors. eta vs tors. theta energy: 8.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -220.237093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.237093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.237093 (E_RNA) where: Base-Base interactions energy: -85.028 where: short stacking energy: -59.018 Base-Backbone interact. energy: -2.117 local terms energy: -133.092206 where: bonds (distance) C4'-P energy: -41.452 bonds (distance) P-C4' energy: -35.646 flat angles C4'-P-C4' energy: -32.603 flat angles P-C4'-P energy: -24.484 tors. eta vs tors. theta energy: 1.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -892.328573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.328573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.328573 (E_RNA) where: Base-Base interactions energy: -619.467 where: short stacking energy: -269.381 Base-Backbone interact. energy: -0.802 local terms energy: -272.060097 where: bonds (distance) C4'-P energy: -41.681 bonds (distance) P-C4' energy: -52.503 flat angles C4'-P-C4' energy: -56.146 flat angles P-C4'-P energy: -44.573 tors. eta vs tors. theta energy: -77.157 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: 3 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -867.975186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.975186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.975186 (E_RNA) where: Base-Base interactions energy: -600.191 where: short stacking energy: -253.406 Base-Backbone interact. energy: -2.874 local terms energy: -264.910223 where: bonds (distance) C4'-P energy: -42.013 bonds (distance) P-C4' energy: -47.527 flat angles C4'-P-C4' energy: -58.599 flat angles P-C4'-P energy: -40.022 tors. eta vs tors. theta energy: -76.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -817.182134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.182134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.182134 (E_RNA) where: Base-Base interactions energy: -552.334 where: short stacking energy: -243.856 Base-Backbone interact. energy: 1.514 local terms energy: -266.361911 where: bonds (distance) C4'-P energy: -53.601 bonds (distance) P-C4' energy: -56.562 flat angles C4'-P-C4' energy: -51.452 flat angles P-C4'-P energy: -29.310 tors. eta vs tors. theta energy: -75.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -797.976443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.976443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.976443 (E_RNA) where: Base-Base interactions energy: -549.876 where: short stacking energy: -257.602 Base-Backbone interact. energy: 0.882 local terms energy: -248.982558 where: bonds (distance) C4'-P energy: -40.365 bonds (distance) P-C4' energy: -49.565 flat angles C4'-P-C4' energy: -50.817 flat angles P-C4'-P energy: -34.471 tors. eta vs tors. theta energy: -73.765 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: 413 Temperature: 1.100000 Total energy: -672.743960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.743960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.743960 (E_RNA) where: Base-Base interactions energy: -429.823 where: short stacking energy: -192.782 Base-Backbone interact. energy: 0.262 local terms energy: -243.183306 where: bonds (distance) C4'-P energy: -40.033 bonds (distance) P-C4' energy: -49.052 flat angles C4'-P-C4' energy: -53.767 flat angles P-C4'-P energy: -41.716 tors. eta vs tors. theta energy: -58.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -684.177275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.177275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.177275 (E_RNA) where: Base-Base interactions energy: -449.518 where: short stacking energy: -193.776 Base-Backbone interact. energy: -1.365 local terms energy: -233.293622 where: bonds (distance) C4'-P energy: -54.733 bonds (distance) P-C4' energy: -44.894 flat angles C4'-P-C4' energy: -44.485 flat angles P-C4'-P energy: -29.366 tors. eta vs tors. theta energy: -59.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -582.231770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.231770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.231770 (E_RNA) where: Base-Base interactions energy: -377.564 where: short stacking energy: -176.676 Base-Backbone interact. energy: -0.587 local terms energy: -204.080218 where: bonds (distance) C4'-P energy: -43.745 bonds (distance) P-C4' energy: -52.546 flat angles C4'-P-C4' energy: -36.883 flat angles P-C4'-P energy: -33.923 tors. eta vs tors. theta energy: -36.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -444.613194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.613194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.613194 (E_RNA) where: Base-Base interactions energy: -265.144 where: short stacking energy: -133.774 Base-Backbone interact. energy: 1.587 local terms energy: -181.056054 where: bonds (distance) C4'-P energy: -43.519 bonds (distance) P-C4' energy: -37.576 flat angles C4'-P-C4' energy: -46.037 flat angles P-C4'-P energy: -33.419 tors. eta vs tors. theta energy: -20.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -232.408320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.408320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.408320 (E_RNA) where: Base-Base interactions energy: -109.992 where: short stacking energy: -67.495 Base-Backbone interact. energy: -1.099 local terms energy: -121.317817 where: bonds (distance) C4'-P energy: -32.166 bonds (distance) P-C4' energy: -40.324 flat angles C4'-P-C4' energy: -34.672 flat angles P-C4'-P energy: -19.668 tors. eta vs tors. theta energy: 5.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -239.915472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.915472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.915472 (E_RNA) where: Base-Base interactions energy: -93.571 where: short stacking energy: -70.712 Base-Backbone interact. energy: 3.125 local terms energy: -149.470212 where: bonds (distance) C4'-P energy: -49.026 bonds (distance) P-C4' energy: -43.334 flat angles C4'-P-C4' energy: -27.059 flat angles P-C4'-P energy: -31.398 tors. eta vs tors. theta energy: 1.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -888.199517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.199517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.199517 (E_RNA) where: Base-Base interactions energy: -625.115 where: short stacking energy: -268.807 Base-Backbone interact. energy: -0.104 local terms energy: -262.980197 where: bonds (distance) C4'-P energy: -51.145 bonds (distance) P-C4' energy: -41.115 flat angles C4'-P-C4' energy: -56.875 flat angles P-C4'-P energy: -38.476 tors. eta vs tors. theta energy: -75.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -877.225819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.225819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.225819 (E_RNA) where: Base-Base interactions energy: -604.057 where: short stacking energy: -260.278 Base-Backbone interact. energy: -0.685 local terms energy: -272.484126 where: bonds (distance) C4'-P energy: -48.836 bonds (distance) P-C4' energy: -55.315 flat angles C4'-P-C4' energy: -58.411 flat angles P-C4'-P energy: -34.256 tors. eta vs tors. theta energy: -75.666 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: 3, replica: 9 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -812.430469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.430469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.430469 (E_RNA) where: Base-Base interactions energy: -550.464 where: short stacking energy: -240.669 Base-Backbone interact. energy: 1.597 local terms energy: -263.563200 where: bonds (distance) C4'-P energy: -48.970 bonds (distance) P-C4' energy: -53.219 flat angles C4'-P-C4' energy: -57.336 flat angles P-C4'-P energy: -35.079 tors. eta vs tors. theta energy: -68.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -767.296028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.296028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.296028 (E_RNA) where: Base-Base interactions energy: -521.566 where: short stacking energy: -240.739 Base-Backbone interact. energy: -2.380 local terms energy: -243.349470 where: bonds (distance) C4'-P energy: -51.411 bonds (distance) P-C4' energy: -38.548 flat angles C4'-P-C4' energy: -56.735 flat angles P-C4'-P energy: -29.087 tors. eta vs tors. theta energy: -67.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -732.920352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.920352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.920352 (E_RNA) where: Base-Base interactions energy: -474.510 where: short stacking energy: -224.480 Base-Backbone interact. energy: -0.035 local terms energy: -258.375112 where: bonds (distance) C4'-P energy: -55.336 bonds (distance) P-C4' energy: -48.459 flat angles C4'-P-C4' energy: -58.010 flat angles P-C4'-P energy: -31.546 tors. eta vs tors. theta energy: -65.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -643.315769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.315769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.315769 (E_RNA) where: Base-Base interactions energy: -416.845 where: short stacking energy: -183.443 Base-Backbone interact. energy: -0.315 local terms energy: -226.155059 where: bonds (distance) C4'-P energy: -35.205 bonds (distance) P-C4' energy: -56.577 flat angles C4'-P-C4' energy: -55.078 flat angles P-C4'-P energy: -36.934 tors. eta vs tors. theta energy: -42.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -576.832600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.832600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.832600 (E_RNA) where: Base-Base interactions energy: -363.492 where: short stacking energy: -162.923 Base-Backbone interact. energy: -1.607 local terms energy: -211.733501 where: bonds (distance) C4'-P energy: -49.657 bonds (distance) P-C4' energy: -49.335 flat angles C4'-P-C4' energy: -38.098 flat angles P-C4'-P energy: -31.541 tors. eta vs tors. theta energy: -43.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -438.705699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.705699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.705699 (E_RNA) where: Base-Base interactions energy: -262.731 where: short stacking energy: -121.887 Base-Backbone interact. energy: -0.224 local terms energy: -175.750805 where: bonds (distance) C4'-P energy: -41.458 bonds (distance) P-C4' energy: -37.996 flat angles C4'-P-C4' energy: -49.395 flat angles P-C4'-P energy: -25.096 tors. eta vs tors. theta energy: -21.806 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: 4 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -238.017122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.017122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.017122 (E_RNA) where: Base-Base interactions energy: -95.973 where: short stacking energy: -92.611 Base-Backbone interact. energy: -0.634 local terms energy: -141.411040 where: bonds (distance) C4'-P energy: -41.595 bonds (distance) P-C4' energy: -42.039 flat angles C4'-P-C4' energy: -39.422 flat angles P-C4'-P energy: -15.131 tors. eta vs tors. theta energy: -3.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -232.005754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.005754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.005754 (E_RNA) where: Base-Base interactions energy: -89.438 where: short stacking energy: -63.112 Base-Backbone interact. energy: 0.153 local terms energy: -142.720964 where: bonds (distance) C4'-P energy: -50.152 bonds (distance) P-C4' energy: -50.630 flat angles C4'-P-C4' energy: -43.399 flat angles P-C4'-P energy: -3.989 tors. eta vs tors. theta energy: 5.449 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: 1, replica: 8 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -887.938773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.938773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.938773 (E_RNA) where: Base-Base interactions energy: -606.129 where: short stacking energy: -257.906 Base-Backbone interact. energy: -0.952 local terms energy: -280.858114 where: bonds (distance) C4'-P energy: -52.719 bonds (distance) P-C4' energy: -54.516 flat angles C4'-P-C4' energy: -58.823 flat angles P-C4'-P energy: -39.372 tors. eta vs tors. theta energy: -75.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -900.718163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.718163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.718163 (E_RNA) where: Base-Base interactions energy: -636.086 where: short stacking energy: -264.460 Base-Backbone interact. energy: -0.234 local terms energy: -264.398059 where: bonds (distance) C4'-P energy: -52.970 bonds (distance) P-C4' energy: -49.681 flat angles C4'-P-C4' energy: -57.565 flat angles P-C4'-P energy: -29.949 tors. eta vs tors. theta energy: -74.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -799.330190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.330190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.330190 (E_RNA) where: Base-Base interactions energy: -536.095 where: short stacking energy: -234.609 Base-Backbone interact. energy: -0.273 local terms energy: -262.961480 where: bonds (distance) C4'-P energy: -47.556 bonds (distance) P-C4' energy: -42.803 flat angles C4'-P-C4' energy: -60.878 flat angles P-C4'-P energy: -40.415 tors. eta vs tors. theta energy: -71.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -765.501235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.501235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.501235 (E_RNA) where: Base-Base interactions energy: -505.828 where: short stacking energy: -228.930 Base-Backbone interact. energy: -0.761 local terms energy: -258.912569 where: bonds (distance) C4'-P energy: -54.399 bonds (distance) P-C4' energy: -52.923 flat angles C4'-P-C4' energy: -52.702 flat angles P-C4'-P energy: -32.992 tors. eta vs tors. theta energy: -65.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -712.456343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.456343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.456343 (E_RNA) where: Base-Base interactions energy: -473.579 where: short stacking energy: -203.716 Base-Backbone interact. energy: -2.381 local terms energy: -236.496714 where: bonds (distance) C4'-P energy: -48.730 bonds (distance) P-C4' energy: -45.779 flat angles C4'-P-C4' energy: -48.446 flat angles P-C4'-P energy: -37.032 tors. eta vs tors. theta energy: -56.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -662.186552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.186552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.186552 (E_RNA) where: Base-Base interactions energy: -428.323 where: short stacking energy: -204.306 Base-Backbone interact. energy: -2.002 local terms energy: -231.861957 where: bonds (distance) C4'-P energy: -42.585 bonds (distance) P-C4' energy: -48.942 flat angles C4'-P-C4' energy: -52.022 flat angles P-C4'-P energy: -34.605 tors. eta vs tors. theta energy: -53.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -552.074565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.074565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.074565 (E_RNA) where: Base-Base interactions energy: -351.654 where: short stacking energy: -160.802 Base-Backbone interact. energy: -0.321 local terms energy: -200.099646 where: bonds (distance) C4'-P energy: -46.653 bonds (distance) P-C4' energy: -53.355 flat angles C4'-P-C4' energy: -43.281 flat angles P-C4'-P energy: -25.329 tors. eta vs tors. theta energy: -31.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -463.005457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.005457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.005457 (E_RNA) where: Base-Base interactions energy: -282.433 where: short stacking energy: -139.161 Base-Backbone interact. energy: -0.289 local terms energy: -180.283970 where: bonds (distance) C4'-P energy: -36.883 bonds (distance) P-C4' energy: -48.060 flat angles C4'-P-C4' energy: -42.931 flat angles P-C4'-P energy: -25.674 tors. eta vs tors. theta energy: -26.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -244.478922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.478922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.478922 (E_RNA) where: Base-Base interactions energy: -89.392 where: short stacking energy: -79.924 Base-Backbone interact. energy: -0.232 local terms energy: -154.854480 where: bonds (distance) C4'-P energy: -37.422 bonds (distance) P-C4' energy: -51.340 flat angles C4'-P-C4' energy: -38.539 flat angles P-C4'-P energy: -28.972 tors. eta vs tors. theta energy: 1.418 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: 7 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -214.986782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.986782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.986782 (E_RNA) where: Base-Base interactions energy: -72.955 where: short stacking energy: -56.523 Base-Backbone interact. energy: 1.385 local terms energy: -143.417175 where: bonds (distance) C4'-P energy: -41.366 bonds (distance) P-C4' energy: -57.035 flat angles C4'-P-C4' energy: -40.278 flat angles P-C4'-P energy: -18.533 tors. eta vs tors. theta energy: 13.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -902.828032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.828032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.828032 (E_RNA) where: Base-Base interactions energy: -636.393 where: short stacking energy: -260.091 Base-Backbone interact. energy: -1.069 local terms energy: -265.365304 where: bonds (distance) C4'-P energy: -42.378 bonds (distance) P-C4' energy: -56.783 flat angles C4'-P-C4' energy: -62.199 flat angles P-C4'-P energy: -37.169 tors. eta vs tors. theta energy: -66.836 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: 416 Temperature: 0.950000 Total energy: -894.669791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.669791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.669791 (E_RNA) where: Base-Base interactions energy: -631.094 where: short stacking energy: -274.940 Base-Backbone interact. energy: -2.288 local terms energy: -261.288694 where: bonds (distance) C4'-P energy: -44.439 bonds (distance) P-C4' energy: -55.281 flat angles C4'-P-C4' energy: -56.083 flat angles P-C4'-P energy: -29.159 tors. eta vs tors. theta energy: -76.328 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: 416 Temperature: 1.000000 Total energy: -780.796362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.796362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.796362 (E_RNA) where: Base-Base interactions energy: -537.532 where: short stacking energy: -248.181 Base-Backbone interact. energy: 0.358 local terms energy: -243.622670 where: bonds (distance) C4'-P energy: -40.078 bonds (distance) P-C4' energy: -48.182 flat angles C4'-P-C4' energy: -57.138 flat angles P-C4'-P energy: -30.052 tors. eta vs tors. theta energy: -68.173 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: 9 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -771.942903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.942903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.942903 (E_RNA) where: Base-Base interactions energy: -538.181 where: short stacking energy: -221.927 Base-Backbone interact. energy: 2.035 local terms energy: -235.797228 where: bonds (distance) C4'-P energy: -41.069 bonds (distance) P-C4' energy: -50.784 flat angles C4'-P-C4' energy: -54.482 flat angles P-C4'-P energy: -35.452 tors. eta vs tors. theta energy: -54.010 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: 6 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -656.242373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.242373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.242373 (E_RNA) where: Base-Base interactions energy: -428.146 where: short stacking energy: -189.401 Base-Backbone interact. energy: -1.872 local terms energy: -226.224649 where: bonds (distance) C4'-P energy: -41.232 bonds (distance) P-C4' energy: -51.124 flat angles C4'-P-C4' energy: -51.268 flat angles P-C4'-P energy: -35.617 tors. eta vs tors. theta energy: -46.984 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: 5 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -683.348915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.348915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.348915 (E_RNA) where: Base-Base interactions energy: -463.719 where: short stacking energy: -203.268 Base-Backbone interact. energy: -0.697 local terms energy: -218.932882 where: bonds (distance) C4'-P energy: -42.007 bonds (distance) P-C4' energy: -48.292 flat angles C4'-P-C4' energy: -43.676 flat angles P-C4'-P energy: -34.806 tors. eta vs tors. theta energy: -50.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -582.930730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.930730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.930730 (E_RNA) where: Base-Base interactions energy: -377.661 where: short stacking energy: -169.347 Base-Backbone interact. energy: -1.159 local terms energy: -204.111375 where: bonds (distance) C4'-P energy: -47.420 bonds (distance) P-C4' energy: -44.879 flat angles C4'-P-C4' energy: -48.523 flat angles P-C4'-P energy: -19.718 tors. eta vs tors. theta energy: -43.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -439.481966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.481966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.481966 (E_RNA) where: Base-Base interactions energy: -264.993 where: short stacking energy: -123.955 Base-Backbone interact. energy: -1.662 local terms energy: -172.827238 where: bonds (distance) C4'-P energy: -40.238 bonds (distance) P-C4' energy: -45.912 flat angles C4'-P-C4' energy: -41.259 flat angles P-C4'-P energy: -22.073 tors. eta vs tors. theta energy: -23.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -232.095318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.095318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.095318 (E_RNA) where: Base-Base interactions energy: -78.247 where: short stacking energy: -66.862 Base-Backbone interact. energy: -1.050 local terms energy: -152.798593 where: bonds (distance) C4'-P energy: -47.079 bonds (distance) P-C4' energy: -36.619 flat angles C4'-P-C4' energy: -50.976 flat angles P-C4'-P energy: -18.275 tors. eta vs tors. theta energy: 0.151 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: 4 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -232.202620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.202620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.202620 (E_RNA) where: Base-Base interactions energy: -77.648 where: short stacking energy: -70.459 Base-Backbone interact. energy: -0.732 local terms energy: -153.822266 where: bonds (distance) C4'-P energy: -44.182 bonds (distance) P-C4' energy: -45.917 flat angles C4'-P-C4' energy: -40.770 flat angles P-C4'-P energy: -22.451 tors. eta vs tors. theta energy: -0.503 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: 3 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -916.589709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.589709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.589709 (E_RNA) where: Base-Base interactions energy: -639.470 where: short stacking energy: -272.082 Base-Backbone interact. energy: -1.118 local terms energy: -276.001764 where: bonds (distance) C4'-P energy: -54.132 bonds (distance) P-C4' energy: -52.401 flat angles C4'-P-C4' energy: -55.609 flat angles P-C4'-P energy: -36.216 tors. eta vs tors. theta energy: -77.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -873.032385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.032385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.032385 (E_RNA) where: Base-Base interactions energy: -607.443 where: short stacking energy: -245.971 Base-Backbone interact. energy: -1.091 local terms energy: -264.499234 where: bonds (distance) C4'-P energy: -45.744 bonds (distance) P-C4' energy: -57.646 flat angles C4'-P-C4' energy: -53.889 flat angles P-C4'-P energy: -38.177 tors. eta vs tors. theta energy: -69.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -772.567550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.567550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.567550 (E_RNA) where: Base-Base interactions energy: -514.001 where: short stacking energy: -235.368 Base-Backbone interact. energy: -0.442 local terms energy: -258.124896 where: bonds (distance) C4'-P energy: -49.997 bonds (distance) P-C4' energy: -51.684 flat angles C4'-P-C4' energy: -54.509 flat angles P-C4'-P energy: -36.933 tors. eta vs tors. theta energy: -65.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -804.592425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.592425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.592425 (E_RNA) where: Base-Base interactions energy: -555.668 where: short stacking energy: -238.074 Base-Backbone interact. energy: -0.554 local terms energy: -248.370640 where: bonds (distance) C4'-P energy: -45.099 bonds (distance) P-C4' energy: -46.487 flat angles C4'-P-C4' energy: -49.758 flat angles P-C4'-P energy: -38.863 tors. eta vs tors. theta energy: -68.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -719.951600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.951600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.951600 (E_RNA) where: Base-Base interactions energy: -479.103 where: short stacking energy: -218.218 Base-Backbone interact. energy: -0.212 local terms energy: -240.636444 where: bonds (distance) C4'-P energy: -38.836 bonds (distance) P-C4' energy: -47.614 flat angles C4'-P-C4' energy: -54.522 flat angles P-C4'-P energy: -40.217 tors. eta vs tors. theta energy: -59.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -608.858118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.858118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.858118 (E_RNA) where: Base-Base interactions energy: -397.685 where: short stacking energy: -164.297 Base-Backbone interact. energy: -2.075 local terms energy: -209.098349 where: bonds (distance) C4'-P energy: -41.966 bonds (distance) P-C4' energy: -51.208 flat angles C4'-P-C4' energy: -42.397 flat angles P-C4'-P energy: -28.087 tors. eta vs tors. theta energy: -45.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -619.791920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.791920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.791920 (E_RNA) where: Base-Base interactions energy: -394.849 where: short stacking energy: -178.162 Base-Backbone interact. energy: -0.829 local terms energy: -224.114431 where: bonds (distance) C4'-P energy: -41.910 bonds (distance) P-C4' energy: -46.871 flat angles C4'-P-C4' energy: -57.472 flat angles P-C4'-P energy: -20.614 tors. eta vs tors. theta energy: -57.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -494.706982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.706982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.706982 (E_RNA) where: Base-Base interactions energy: -286.683 where: short stacking energy: -138.242 Base-Backbone interact. energy: -0.671 local terms energy: -207.353464 where: bonds (distance) C4'-P energy: -40.440 bonds (distance) P-C4' energy: -59.123 flat angles C4'-P-C4' energy: -38.181 flat angles P-C4'-P energy: -34.651 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: 9, replica: 7 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -230.913596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.913596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.913596 (E_RNA) where: Base-Base interactions energy: -97.709 where: short stacking energy: -64.167 Base-Backbone interact. energy: -1.692 local terms energy: -131.512360 where: bonds (distance) C4'-P energy: -47.408 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -32.641 flat angles P-C4'-P energy: -19.047 tors. eta vs tors. theta energy: 6.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -218.562559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.562559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.562559 (E_RNA) where: Base-Base interactions energy: -83.741 where: short stacking energy: -70.442 Base-Backbone interact. energy: 0.201 local terms energy: -135.022167 where: bonds (distance) C4'-P energy: -44.819 bonds (distance) P-C4' energy: -37.199 flat angles C4'-P-C4' energy: -40.713 flat angles P-C4'-P energy: -26.045 tors. eta vs tors. theta energy: 13.753 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: 1, replica: 8 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -898.136170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.136170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.136170 (E_RNA) where: Base-Base interactions energy: -616.386 where: short stacking energy: -274.076 Base-Backbone interact. energy: -0.108 local terms energy: -281.641728 where: bonds (distance) C4'-P energy: -56.577 bonds (distance) P-C4' energy: -53.710 flat angles C4'-P-C4' energy: -52.724 flat angles P-C4'-P energy: -38.652 tors. eta vs tors. theta energy: -79.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -909.521389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.521389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.521389 (E_RNA) where: Base-Base interactions energy: -639.423 where: short stacking energy: -281.458 Base-Backbone interact. energy: -1.119 local terms energy: -268.979369 where: bonds (distance) C4'-P energy: -48.052 bonds (distance) P-C4' energy: -45.935 flat angles C4'-P-C4' energy: -54.857 flat angles P-C4'-P energy: -37.961 tors. eta vs tors. theta energy: -82.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -817.044251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.044251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.044251 (E_RNA) where: Base-Base interactions energy: -563.014 where: short stacking energy: -244.665 Base-Backbone interact. energy: -1.451 local terms energy: -252.578926 where: bonds (distance) C4'-P energy: -41.641 bonds (distance) P-C4' energy: -58.471 flat angles C4'-P-C4' energy: -56.312 flat angles P-C4'-P energy: -27.217 tors. eta vs tors. theta energy: -68.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -761.187206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.187206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.187206 (E_RNA) where: Base-Base interactions energy: -520.216 where: short stacking energy: -220.252 Base-Backbone interact. energy: -2.426 local terms energy: -238.545095 where: bonds (distance) C4'-P energy: -43.675 bonds (distance) P-C4' energy: -48.393 flat angles C4'-P-C4' energy: -49.791 flat angles P-C4'-P energy: -34.412 tors. eta vs tors. theta energy: -62.275 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: 6 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -738.817980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.817980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.817980 (E_RNA) where: Base-Base interactions energy: -494.596 where: short stacking energy: -227.429 Base-Backbone interact. energy: 0.327 local terms energy: -244.548828 where: bonds (distance) C4'-P energy: -41.081 bonds (distance) P-C4' energy: -55.485 flat angles C4'-P-C4' energy: -52.827 flat angles P-C4'-P energy: -31.218 tors. eta vs tors. theta energy: -63.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -586.705260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.705260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.705260 (E_RNA) where: Base-Base interactions energy: -366.136 where: short stacking energy: -161.808 Base-Backbone interact. energy: 0.538 local terms energy: -221.107797 where: bonds (distance) C4'-P energy: -36.222 bonds (distance) P-C4' energy: -47.398 flat angles C4'-P-C4' energy: -53.644 flat angles P-C4'-P energy: -33.086 tors. eta vs tors. theta energy: -50.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -607.323856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.323856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.323856 (E_RNA) where: Base-Base interactions energy: -420.364 where: short stacking energy: -188.620 Base-Backbone interact. energy: -1.214 local terms energy: -185.746056 where: bonds (distance) C4'-P energy: -32.262 bonds (distance) P-C4' energy: -38.454 flat angles C4'-P-C4' energy: -50.410 flat angles P-C4'-P energy: -25.323 tors. eta vs tors. theta energy: -39.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -540.681436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.681436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.681436 (E_RNA) where: Base-Base interactions energy: -329.791 where: short stacking energy: -164.257 Base-Backbone interact. energy: -0.479 local terms energy: -210.410982 where: bonds (distance) C4'-P energy: -42.177 bonds (distance) P-C4' energy: -49.606 flat angles C4'-P-C4' energy: -57.275 flat angles P-C4'-P energy: -29.582 tors. eta vs tors. theta energy: -31.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -259.372830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.372830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.372830 (E_RNA) where: Base-Base interactions energy: -112.934 where: short stacking energy: -94.096 Base-Backbone interact. energy: 2.862 local terms energy: -149.300886 where: bonds (distance) C4'-P energy: -45.429 bonds (distance) P-C4' energy: -34.781 flat angles C4'-P-C4' energy: -42.345 flat angles P-C4'-P energy: -23.387 tors. eta vs tors. theta energy: -3.359 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: 7 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -214.090082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.090082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.090082 (E_RNA) where: Base-Base interactions energy: -80.531 where: short stacking energy: -65.203 Base-Backbone interact. energy: -0.058 local terms energy: -133.500736 where: bonds (distance) C4'-P energy: -33.167 bonds (distance) P-C4' energy: -42.302 flat angles C4'-P-C4' energy: -34.601 flat angles P-C4'-P energy: -29.271 tors. eta vs tors. theta energy: 5.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -916.324844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.324844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.324844 (E_RNA) where: Base-Base interactions energy: -634.332 where: short stacking energy: -255.164 Base-Backbone interact. energy: -1.490 local terms energy: -280.503099 where: bonds (distance) C4'-P energy: -46.570 bonds (distance) P-C4' energy: -60.750 flat angles C4'-P-C4' energy: -55.685 flat angles P-C4'-P energy: -37.880 tors. eta vs tors. theta energy: -79.618 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: 2, replica: 3 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -902.721489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.721489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.721489 (E_RNA) where: Base-Base interactions energy: -629.365 where: short stacking energy: -276.351 Base-Backbone interact. energy: -0.720 local terms energy: -272.635790 where: bonds (distance) C4'-P energy: -50.514 bonds (distance) P-C4' energy: -48.221 flat angles C4'-P-C4' energy: -57.724 flat angles P-C4'-P energy: -38.278 tors. eta vs tors. theta energy: -77.899 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: 419 Temperature: 1.000000 Total energy: -800.806386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.806386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.806386 (E_RNA) where: Base-Base interactions energy: -525.068 where: short stacking energy: -223.782 Base-Backbone interact. energy: -0.727 local terms energy: -275.011804 where: bonds (distance) C4'-P energy: -56.464 bonds (distance) P-C4' energy: -59.403 flat angles C4'-P-C4' energy: -54.184 flat angles P-C4'-P energy: -44.239 tors. eta vs tors. theta energy: -60.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -766.754090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.754090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.754090 (E_RNA) where: Base-Base interactions energy: -530.670 where: short stacking energy: -222.526 Base-Backbone interact. energy: -1.572 local terms energy: -234.512835 where: bonds (distance) C4'-P energy: -46.547 bonds (distance) P-C4' energy: -43.594 flat angles C4'-P-C4' energy: -52.082 flat angles P-C4'-P energy: -25.650 tors. eta vs tors. theta energy: -66.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -724.753479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.753479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.753479 (E_RNA) where: Base-Base interactions energy: -484.081 where: short stacking energy: -214.463 Base-Backbone interact. energy: -0.799 local terms energy: -239.872781 where: bonds (distance) C4'-P energy: -49.056 bonds (distance) P-C4' energy: -45.531 flat angles C4'-P-C4' energy: -43.331 flat angles P-C4'-P energy: -36.020 tors. eta vs tors. theta energy: -65.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -679.458942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.458942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.458942 (E_RNA) where: Base-Base interactions energy: -440.342 where: short stacking energy: -183.765 Base-Backbone interact. energy: 5.835 local terms energy: -244.952012 where: bonds (distance) C4'-P energy: -44.302 bonds (distance) P-C4' energy: -46.115 flat angles C4'-P-C4' energy: -50.251 flat angles P-C4'-P energy: -41.617 tors. eta vs tors. theta energy: -62.667 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: 2 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -573.590539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.590539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.590539 (E_RNA) where: Base-Base interactions energy: -373.468 where: short stacking energy: -160.720 Base-Backbone interact. energy: -0.196 local terms energy: -199.925818 where: bonds (distance) C4'-P energy: -40.514 bonds (distance) P-C4' energy: -44.255 flat angles C4'-P-C4' energy: -51.659 flat angles P-C4'-P energy: -25.548 tors. eta vs tors. theta energy: -37.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -550.275637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.275637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.275637 (E_RNA) where: Base-Base interactions energy: -356.402 where: short stacking energy: -152.186 Base-Backbone interact. energy: 3.326 local terms energy: -197.200030 where: bonds (distance) C4'-P energy: -40.742 bonds (distance) P-C4' energy: -39.636 flat angles C4'-P-C4' energy: -51.193 flat angles P-C4'-P energy: -34.477 tors. eta vs tors. theta energy: -31.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -241.667611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.667611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.667611 (E_RNA) where: Base-Base interactions energy: -83.920 where: short stacking energy: -68.686 Base-Backbone interact. energy: 0.616 local terms energy: -158.364345 where: bonds (distance) C4'-P energy: -44.478 bonds (distance) P-C4' energy: -54.131 flat angles C4'-P-C4' energy: -41.433 flat angles P-C4'-P energy: -18.746 tors. eta vs tors. theta energy: 0.424 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: 7 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -228.447869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.447869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.447869 (E_RNA) where: Base-Base interactions energy: -85.858 where: short stacking energy: -62.804 Base-Backbone interact. energy: -1.723 local terms energy: -140.867125 where: bonds (distance) C4'-P energy: -43.448 bonds (distance) P-C4' energy: -48.215 flat angles C4'-P-C4' energy: -28.016 flat angles P-C4'-P energy: -21.251 tors. eta vs tors. theta energy: 0.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -914.560194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.560194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.560194 (E_RNA) where: Base-Base interactions energy: -639.264 where: short stacking energy: -260.529 Base-Backbone interact. energy: -0.614 local terms energy: -274.682569 where: bonds (distance) C4'-P energy: -53.282 bonds (distance) P-C4' energy: -51.976 flat angles C4'-P-C4' energy: -54.693 flat angles P-C4'-P energy: -36.450 tors. eta vs tors. theta energy: -78.281 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: 420 Temperature: 0.950000 Total energy: -887.627575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.627575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.627575 (E_RNA) where: Base-Base interactions energy: -614.659 where: short stacking energy: -263.208 Base-Backbone interact. energy: -1.865 local terms energy: -271.103723 where: bonds (distance) C4'-P energy: -51.529 bonds (distance) P-C4' energy: -54.957 flat angles C4'-P-C4' energy: -51.914 flat angles P-C4'-P energy: -33.672 tors. eta vs tors. theta energy: -79.032 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: 9 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -821.372427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.372427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.372427 (E_RNA) where: Base-Base interactions energy: -558.978 where: short stacking energy: -256.186 Base-Backbone interact. energy: -0.173 local terms energy: -262.220991 where: bonds (distance) C4'-P energy: -45.566 bonds (distance) P-C4' energy: -53.970 flat angles C4'-P-C4' energy: -55.032 flat angles P-C4'-P energy: -34.470 tors. eta vs tors. theta energy: -73.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -768.139672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.139672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.139672 (E_RNA) where: Base-Base interactions energy: -524.112 where: short stacking energy: -237.739 Base-Backbone interact. energy: 0.929 local terms energy: -244.956504 where: bonds (distance) C4'-P energy: -47.149 bonds (distance) P-C4' energy: -50.646 flat angles C4'-P-C4' energy: -50.762 flat angles P-C4'-P energy: -34.163 tors. eta vs tors. theta energy: -62.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -705.331305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.331305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.331305 (E_RNA) where: Base-Base interactions energy: -475.514 where: short stacking energy: -204.761 Base-Backbone interact. energy: 4.497 local terms energy: -234.314386 where: bonds (distance) C4'-P energy: -41.355 bonds (distance) P-C4' energy: -46.319 flat angles C4'-P-C4' energy: -51.435 flat angles P-C4'-P energy: -38.274 tors. eta vs tors. theta energy: -56.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -705.025179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.025179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.025179 (E_RNA) where: Base-Base interactions energy: -476.753 where: short stacking energy: -202.645 Base-Backbone interact. energy: -1.075 local terms energy: -227.196232 where: bonds (distance) C4'-P energy: -45.573 bonds (distance) P-C4' energy: -41.961 flat angles C4'-P-C4' energy: -51.697 flat angles P-C4'-P energy: -23.975 tors. eta vs tors. theta energy: -63.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -569.302052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.302052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.302052 (E_RNA) where: Base-Base interactions energy: -366.255 where: short stacking energy: -139.308 Base-Backbone interact. energy: -2.084 local terms energy: -200.963083 where: bonds (distance) C4'-P energy: -35.734 bonds (distance) P-C4' energy: -51.913 flat angles C4'-P-C4' energy: -54.366 flat angles P-C4'-P energy: -30.286 tors. eta vs tors. theta energy: -28.664 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: 1 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -558.579759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.579759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.579759 (E_RNA) where: Base-Base interactions energy: -359.670 where: short stacking energy: -171.950 Base-Backbone interact. energy: 0.591 local terms energy: -199.500415 where: bonds (distance) C4'-P energy: -44.973 bonds (distance) P-C4' energy: -42.738 flat angles C4'-P-C4' energy: -45.438 flat angles P-C4'-P energy: -26.870 tors. eta vs tors. theta energy: -39.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -238.608023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.608023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.608023 (E_RNA) where: Base-Base interactions energy: -86.024 where: short stacking energy: -66.400 Base-Backbone interact. energy: -1.535 local terms energy: -151.049156 where: bonds (distance) C4'-P energy: -42.186 bonds (distance) P-C4' energy: -50.920 flat angles C4'-P-C4' energy: -33.363 flat angles P-C4'-P energy: -27.379 tors. eta vs tors. theta energy: 2.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -216.147159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.147159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.147159 (E_RNA) where: Base-Base interactions energy: -82.227 where: short stacking energy: -45.272 Base-Backbone interact. energy: 0.023 local terms energy: -133.942763 where: bonds (distance) C4'-P energy: -37.627 bonds (distance) P-C4' energy: -48.174 flat angles C4'-P-C4' energy: -28.627 flat angles P-C4'-P energy: -26.279 tors. eta vs tors. theta energy: 6.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -906.811864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.811864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.811864 (E_RNA) where: Base-Base interactions energy: -629.381 where: short stacking energy: -261.184 Base-Backbone interact. energy: -0.860 local terms energy: -276.570679 where: bonds (distance) C4'-P energy: -47.874 bonds (distance) P-C4' energy: -50.403 flat angles C4'-P-C4' energy: -57.669 flat angles P-C4'-P energy: -43.824 tors. eta vs tors. theta energy: -76.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -887.940210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.940210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.940210 (E_RNA) where: Base-Base interactions energy: -617.505 where: short stacking energy: -256.034 Base-Backbone interact. energy: 0.591 local terms energy: -271.026569 where: bonds (distance) C4'-P energy: -50.730 bonds (distance) P-C4' energy: -47.857 flat angles C4'-P-C4' energy: -62.353 flat angles P-C4'-P energy: -33.489 tors. eta vs tors. theta energy: -76.597 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: 9 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -795.623509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.623509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.623509 (E_RNA) where: Base-Base interactions energy: -555.592 where: short stacking energy: -224.615 Base-Backbone interact. energy: 3.614 local terms energy: -243.645360 where: bonds (distance) C4'-P energy: -38.443 bonds (distance) P-C4' energy: -49.706 flat angles C4'-P-C4' energy: -61.657 flat angles P-C4'-P energy: -31.101 tors. eta vs tors. theta energy: -62.739 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: 421 Temperature: 1.050000 Total energy: -768.711937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.711937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.711937 (E_RNA) where: Base-Base interactions energy: -533.302 where: short stacking energy: -227.412 Base-Backbone interact. energy: 1.630 local terms energy: -237.039252 where: bonds (distance) C4'-P energy: -41.428 bonds (distance) P-C4' energy: -47.656 flat angles C4'-P-C4' energy: -50.726 flat angles P-C4'-P energy: -37.268 tors. eta vs tors. theta energy: -59.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -702.383795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.383795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.383795 (E_RNA) where: Base-Base interactions energy: -455.811 where: short stacking energy: -193.569 Base-Backbone interact. energy: -0.629 local terms energy: -245.944181 where: bonds (distance) C4'-P energy: -54.408 bonds (distance) P-C4' energy: -48.735 flat angles C4'-P-C4' energy: -55.378 flat angles P-C4'-P energy: -33.593 tors. eta vs tors. theta energy: -53.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -689.451182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.451182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.451182 (E_RNA) where: Base-Base interactions energy: -468.890 where: short stacking energy: -192.553 Base-Backbone interact. energy: -1.723 local terms energy: -218.838141 where: bonds (distance) C4'-P energy: -39.739 bonds (distance) P-C4' energy: -41.840 flat angles C4'-P-C4' energy: -47.501 flat angles P-C4'-P energy: -39.219 tors. eta vs tors. theta energy: -50.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -574.243336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.243336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.243336 (E_RNA) where: Base-Base interactions energy: -351.100 where: short stacking energy: -162.085 Base-Backbone interact. energy: 4.299 local terms energy: -227.441618 where: bonds (distance) C4'-P energy: -44.078 bonds (distance) P-C4' energy: -44.912 flat angles C4'-P-C4' energy: -55.288 flat angles P-C4'-P energy: -38.490 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: 8, replica: 1 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -532.071636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.071636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.071636 (E_RNA) where: Base-Base interactions energy: -320.207 where: short stacking energy: -152.578 Base-Backbone interact. energy: -0.386 local terms energy: -211.478655 where: bonds (distance) C4'-P energy: -51.184 bonds (distance) P-C4' energy: -39.542 flat angles C4'-P-C4' energy: -53.479 flat angles P-C4'-P energy: -32.575 tors. eta vs tors. theta energy: -34.699 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: 4 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -253.722445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.722445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.722445 (E_RNA) where: Base-Base interactions energy: -101.856 where: short stacking energy: -77.488 Base-Backbone interact. energy: 1.485 local terms energy: -153.352258 where: bonds (distance) C4'-P energy: -39.107 bonds (distance) P-C4' energy: -54.025 flat angles C4'-P-C4' energy: -33.339 flat angles P-C4'-P energy: -24.296 tors. eta vs tors. theta energy: -2.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -308.081933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.081933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.081933 (E_RNA) where: Base-Base interactions energy: -162.101 where: short stacking energy: -86.908 Base-Backbone interact. energy: -1.288 local terms energy: -144.693616 where: bonds (distance) C4'-P energy: -35.710 bonds (distance) P-C4' energy: -38.087 flat angles C4'-P-C4' energy: -38.577 flat angles P-C4'-P energy: -17.271 tors. eta vs tors. theta energy: -15.048 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: 3 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -933.687972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.687972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.687972 (E_RNA) where: Base-Base interactions energy: -644.606 where: short stacking energy: -279.750 Base-Backbone interact. energy: -0.325 local terms energy: -288.756925 where: bonds (distance) C4'-P energy: -56.670 bonds (distance) P-C4' energy: -54.532 flat angles C4'-P-C4' energy: -56.125 flat angles P-C4'-P energy: -36.638 tors. eta vs tors. theta energy: -84.792 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: 8 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -886.057890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.057890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.057890 (E_RNA) where: Base-Base interactions energy: -621.887 where: short stacking energy: -249.586 Base-Backbone interact. energy: -2.192 local terms energy: -261.979339 where: bonds (distance) C4'-P energy: -40.959 bonds (distance) P-C4' energy: -52.253 flat angles C4'-P-C4' energy: -57.321 flat angles P-C4'-P energy: -36.670 tors. eta vs tors. theta energy: -74.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -799.902859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.902859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.902859 (E_RNA) where: Base-Base interactions energy: -556.377 where: short stacking energy: -233.856 Base-Backbone interact. energy: 1.604 local terms energy: -245.129282 where: bonds (distance) C4'-P energy: -50.922 bonds (distance) P-C4' energy: -46.919 flat angles C4'-P-C4' energy: -50.815 flat angles P-C4'-P energy: -31.621 tors. eta vs tors. theta energy: -64.853 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: 4, replica: 10 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -812.199610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.199610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.199610 (E_RNA) where: Base-Base interactions energy: -555.539 where: short stacking energy: -242.170 Base-Backbone interact. energy: -1.306 local terms energy: -255.354350 where: bonds (distance) C4'-P energy: -42.882 bonds (distance) P-C4' energy: -55.522 flat angles C4'-P-C4' energy: -53.842 flat angles P-C4'-P energy: -39.359 tors. eta vs tors. theta energy: -63.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -732.434353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.434353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.434353 (E_RNA) where: Base-Base interactions energy: -471.416 where: short stacking energy: -218.876 Base-Backbone interact. energy: -1.686 local terms energy: -259.332487 where: bonds (distance) C4'-P energy: -46.702 bonds (distance) P-C4' energy: -59.925 flat angles C4'-P-C4' energy: -52.403 flat angles P-C4'-P energy: -35.398 tors. eta vs tors. theta energy: -64.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -693.962693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.962693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.962693 (E_RNA) where: Base-Base interactions energy: -468.163 where: short stacking energy: -207.127 Base-Backbone interact. energy: -0.081 local terms energy: -225.718229 where: bonds (distance) C4'-P energy: -39.066 bonds (distance) P-C4' energy: -43.415 flat angles C4'-P-C4' energy: -48.053 flat angles P-C4'-P energy: -36.544 tors. eta vs tors. theta energy: -58.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -567.020065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.020065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.020065 (E_RNA) where: Base-Base interactions energy: -370.107 where: short stacking energy: -169.216 Base-Backbone interact. energy: 1.191 local terms energy: -198.103858 where: bonds (distance) C4'-P energy: -39.178 bonds (distance) P-C4' energy: -40.855 flat angles C4'-P-C4' energy: -46.401 flat angles P-C4'-P energy: -27.416 tors. eta vs tors. theta energy: -44.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -542.780655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.780655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.780655 (E_RNA) where: Base-Base interactions energy: -336.885 where: short stacking energy: -159.940 Base-Backbone interact. energy: 1.332 local terms energy: -207.227190 where: bonds (distance) C4'-P energy: -41.272 bonds (distance) P-C4' energy: -43.831 flat angles C4'-P-C4' energy: -52.193 flat angles P-C4'-P energy: -30.702 tors. eta vs tors. theta energy: -39.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -365.401458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.401458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.401458 (E_RNA) where: Base-Base interactions energy: -202.280 where: short stacking energy: -81.207 Base-Backbone interact. energy: -0.646 local terms energy: -162.475672 where: bonds (distance) C4'-P energy: -49.153 bonds (distance) P-C4' energy: -42.388 flat angles C4'-P-C4' energy: -44.505 flat angles P-C4'-P energy: -24.787 tors. eta vs tors. theta energy: -1.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -223.168480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.168480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.168480 (E_RNA) where: Base-Base interactions energy: -106.318 where: short stacking energy: -76.950 Base-Backbone interact. energy: 5.558 local terms energy: -122.408452 where: bonds (distance) C4'-P energy: -50.101 bonds (distance) P-C4' energy: -40.908 flat angles C4'-P-C4' energy: -25.441 flat angles P-C4'-P energy: -15.460 tors. eta vs tors. theta energy: 9.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -900.197736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.197736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.197736 (E_RNA) where: Base-Base interactions energy: -634.187 where: short stacking energy: -275.254 Base-Backbone interact. energy: -1.733 local terms energy: -264.277362 where: bonds (distance) C4'-P energy: -45.156 bonds (distance) P-C4' energy: -47.367 flat angles C4'-P-C4' energy: -54.919 flat angles P-C4'-P energy: -42.487 tors. eta vs tors. theta energy: -74.348 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: 8 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -864.414256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.414256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.414256 (E_RNA) where: Base-Base interactions energy: -603.921 where: short stacking energy: -247.233 Base-Backbone interact. energy: -0.986 local terms energy: -259.506912 where: bonds (distance) C4'-P energy: -45.304 bonds (distance) P-C4' energy: -51.634 flat angles C4'-P-C4' energy: -47.405 flat angles P-C4'-P energy: -40.168 tors. eta vs tors. theta energy: -74.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -807.799379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.799379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.799379 (E_RNA) where: Base-Base interactions energy: -566.111 where: short stacking energy: -232.471 Base-Backbone interact. energy: -0.186 local terms energy: -241.502309 where: bonds (distance) C4'-P energy: -40.489 bonds (distance) P-C4' energy: -47.755 flat angles C4'-P-C4' energy: -56.156 flat angles P-C4'-P energy: -37.757 tors. eta vs tors. theta energy: -59.345 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: 10 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -813.701204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.701204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.701204 (E_RNA) where: Base-Base interactions energy: -565.548 where: short stacking energy: -247.486 Base-Backbone interact. energy: -0.539 local terms energy: -247.614631 where: bonds (distance) C4'-P energy: -38.664 bonds (distance) P-C4' energy: -45.182 flat angles C4'-P-C4' energy: -57.047 flat angles P-C4'-P energy: -36.162 tors. eta vs tors. theta energy: -70.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -712.438590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.438590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.438590 (E_RNA) where: Base-Base interactions energy: -483.911 where: short stacking energy: -229.146 Base-Backbone interact. energy: -1.210 local terms energy: -227.317701 where: bonds (distance) C4'-P energy: -41.496 bonds (distance) P-C4' energy: -49.720 flat angles C4'-P-C4' energy: -45.931 flat angles P-C4'-P energy: -29.119 tors. eta vs tors. theta energy: -61.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -675.869501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.869501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.869501 (E_RNA) where: Base-Base interactions energy: -439.446 where: short stacking energy: -199.303 Base-Backbone interact. energy: -1.251 local terms energy: -235.173015 where: bonds (distance) C4'-P energy: -51.816 bonds (distance) P-C4' energy: -43.520 flat angles C4'-P-C4' energy: -49.511 flat angles P-C4'-P energy: -32.937 tors. eta vs tors. theta energy: -57.390 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: 1 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -598.768338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.768338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.768338 (E_RNA) where: Base-Base interactions energy: -385.450 where: short stacking energy: -167.623 Base-Backbone interact. energy: -2.498 local terms energy: -210.820375 where: bonds (distance) C4'-P energy: -47.820 bonds (distance) P-C4' energy: -38.736 flat angles C4'-P-C4' energy: -44.435 flat angles P-C4'-P energy: -36.571 tors. eta vs tors. theta energy: -43.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -490.697412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.697412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.697412 (E_RNA) where: Base-Base interactions energy: -307.841 where: short stacking energy: -141.140 Base-Backbone interact. energy: -1.214 local terms energy: -181.642853 where: bonds (distance) C4'-P energy: -48.817 bonds (distance) P-C4' energy: -43.227 flat angles C4'-P-C4' energy: -40.307 flat angles P-C4'-P energy: -27.703 tors. eta vs tors. theta energy: -21.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -337.800816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.800816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.800816 (E_RNA) where: Base-Base interactions energy: -204.811 where: short stacking energy: -94.112 Base-Backbone interact. energy: 0.667 local terms energy: -133.656058 where: bonds (distance) C4'-P energy: -35.458 bonds (distance) P-C4' energy: -45.966 flat angles C4'-P-C4' energy: -28.527 flat angles P-C4'-P energy: -18.258 tors. eta vs tors. theta energy: -5.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -219.198323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.198323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.198323 (E_RNA) where: Base-Base interactions energy: -86.904 where: short stacking energy: -66.669 Base-Backbone interact. energy: -1.929 local terms energy: -130.365629 where: bonds (distance) C4'-P energy: -36.444 bonds (distance) P-C4' energy: -45.149 flat angles C4'-P-C4' energy: -40.941 flat angles P-C4'-P energy: -22.313 tors. eta vs tors. theta energy: 14.482 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: 3 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -909.455018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.455018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.455018 (E_RNA) where: Base-Base interactions energy: -633.646 where: short stacking energy: -272.625 Base-Backbone interact. energy: -0.342 local terms energy: -275.466490 where: bonds (distance) C4'-P energy: -49.843 bonds (distance) P-C4' energy: -55.285 flat angles C4'-P-C4' energy: -60.692 flat angles P-C4'-P energy: -36.931 tors. eta vs tors. theta energy: -72.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -888.738563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.738563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.738563 (E_RNA) where: Base-Base interactions energy: -612.695 where: short stacking energy: -252.634 Base-Backbone interact. energy: -1.224 local terms energy: -274.819299 where: bonds (distance) C4'-P energy: -51.687 bonds (distance) P-C4' energy: -47.780 flat angles C4'-P-C4' energy: -64.350 flat angles P-C4'-P energy: -35.517 tors. eta vs tors. theta energy: -75.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -794.307226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.307226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.307226 (E_RNA) where: Base-Base interactions energy: -551.438 where: short stacking energy: -238.842 Base-Backbone interact. energy: -1.094 local terms energy: -241.775226 where: bonds (distance) C4'-P energy: -43.706 bonds (distance) P-C4' energy: -40.430 flat angles C4'-P-C4' energy: -57.969 flat angles P-C4'-P energy: -38.040 tors. eta vs tors. theta energy: -61.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -803.154727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.154727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.154727 (E_RNA) where: Base-Base interactions energy: -544.344 where: short stacking energy: -239.306 Base-Backbone interact. energy: -0.802 local terms energy: -258.008726 where: bonds (distance) C4'-P energy: -49.034 bonds (distance) P-C4' energy: -50.301 flat angles C4'-P-C4' energy: -54.946 flat angles P-C4'-P energy: -31.733 tors. eta vs tors. theta energy: -71.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -715.270500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.270500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.270500 (E_RNA) where: Base-Base interactions energy: -488.183 where: short stacking energy: -225.813 Base-Backbone interact. energy: -1.024 local terms energy: -226.063310 where: bonds (distance) C4'-P energy: -37.089 bonds (distance) P-C4' energy: -41.333 flat angles C4'-P-C4' energy: -54.527 flat angles P-C4'-P energy: -33.780 tors. eta vs tors. theta energy: -59.334 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: 6 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -647.957755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.957755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.957755 (E_RNA) where: Base-Base interactions energy: -417.995 where: short stacking energy: -187.355 Base-Backbone interact. energy: -1.657 local terms energy: -228.306221 where: bonds (distance) C4'-P energy: -45.858 bonds (distance) P-C4' energy: -46.118 flat angles C4'-P-C4' energy: -49.402 flat angles P-C4'-P energy: -33.971 tors. eta vs tors. theta energy: -52.957 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: 424 Temperature: 1.200000 Total energy: -553.227750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.227750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.227750 (E_RNA) where: Base-Base interactions energy: -348.796 where: short stacking energy: -167.613 Base-Backbone interact. energy: 0.754 local terms energy: -205.186482 where: bonds (distance) C4'-P energy: -33.034 bonds (distance) P-C4' energy: -47.358 flat angles C4'-P-C4' energy: -45.729 flat angles P-C4'-P energy: -31.050 tors. eta vs tors. theta energy: -48.015 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: 1 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -551.893526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.893526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.893526 (E_RNA) where: Base-Base interactions energy: -358.044 where: short stacking energy: -165.561 Base-Backbone interact. energy: 0.873 local terms energy: -194.722635 where: bonds (distance) C4'-P energy: -44.911 bonds (distance) P-C4' energy: -43.848 flat angles C4'-P-C4' energy: -42.986 flat angles P-C4'-P energy: -19.893 tors. eta vs tors. theta energy: -43.084 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: 7 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -349.670241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.670241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.670241 (E_RNA) where: Base-Base interactions energy: -180.598 where: short stacking energy: -100.590 Base-Backbone interact. energy: -0.795 local terms energy: -168.277209 where: bonds (distance) C4'-P energy: -37.939 bonds (distance) P-C4' energy: -43.438 flat angles C4'-P-C4' energy: -48.544 flat angles P-C4'-P energy: -23.261 tors. eta vs tors. theta energy: -15.095 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: 10, replica: 4 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -255.399206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.399206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.399206 (E_RNA) where: Base-Base interactions energy: -115.919 where: short stacking energy: -77.010 Base-Backbone interact. energy: 1.153 local terms energy: -140.633990 where: bonds (distance) C4'-P energy: -42.775 bonds (distance) P-C4' energy: -31.887 flat angles C4'-P-C4' energy: -36.435 flat angles P-C4'-P energy: -24.278 tors. eta vs tors. theta energy: -5.258 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: 1, replica: 3 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -897.936914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.936914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.936914 (E_RNA) where: Base-Base interactions energy: -639.780 where: short stacking energy: -266.184 Base-Backbone interact. energy: 0.587 local terms energy: -258.744562 where: bonds (distance) C4'-P energy: -38.802 bonds (distance) P-C4' energy: -49.145 flat angles C4'-P-C4' energy: -57.946 flat angles P-C4'-P energy: -34.353 tors. eta vs tors. theta energy: -78.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -867.604804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.604804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.604804 (E_RNA) where: Base-Base interactions energy: -596.541 where: short stacking energy: -259.685 Base-Backbone interact. energy: -0.376 local terms energy: -270.687768 where: bonds (distance) C4'-P energy: -51.596 bonds (distance) P-C4' energy: -50.829 flat angles C4'-P-C4' energy: -53.319 flat angles P-C4'-P energy: -41.589 tors. eta vs tors. theta energy: -73.354 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: 9 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -801.613329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.613329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.613329 (E_RNA) where: Base-Base interactions energy: -555.511 where: short stacking energy: -239.584 Base-Backbone interact. energy: -0.515 local terms energy: -245.587618 where: bonds (distance) C4'-P energy: -42.787 bonds (distance) P-C4' energy: -46.340 flat angles C4'-P-C4' energy: -56.359 flat angles P-C4'-P energy: -33.694 tors. eta vs tors. theta energy: -66.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -800.324934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.324934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.324934 (E_RNA) where: Base-Base interactions energy: -554.997 where: short stacking energy: -236.824 Base-Backbone interact. energy: -0.200 local terms energy: -245.127860 where: bonds (distance) C4'-P energy: -44.582 bonds (distance) P-C4' energy: -43.042 flat angles C4'-P-C4' energy: -56.825 flat angles P-C4'-P energy: -33.147 tors. eta vs tors. theta energy: -67.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -724.445957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.445957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.445957 (E_RNA) where: Base-Base interactions energy: -474.554 where: short stacking energy: -211.190 Base-Backbone interact. energy: -0.582 local terms energy: -249.309338 where: bonds (distance) C4'-P energy: -49.776 bonds (distance) P-C4' energy: -53.253 flat angles C4'-P-C4' energy: -47.008 flat angles P-C4'-P energy: -37.824 tors. eta vs tors. theta energy: -61.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -634.409764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.409764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.409764 (E_RNA) where: Base-Base interactions energy: -432.060 where: short stacking energy: -180.269 Base-Backbone interact. energy: -0.103 local terms energy: -202.246726 where: bonds (distance) C4'-P energy: -31.882 bonds (distance) P-C4' energy: -49.170 flat angles C4'-P-C4' energy: -42.351 flat angles P-C4'-P energy: -32.427 tors. eta vs tors. theta energy: -46.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -565.845995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.845995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.845995 (E_RNA) where: Base-Base interactions energy: -338.031 where: short stacking energy: -171.261 Base-Backbone interact. energy: -0.155 local terms energy: -227.660426 where: bonds (distance) C4'-P energy: -46.541 bonds (distance) P-C4' energy: -50.666 flat angles C4'-P-C4' energy: -41.427 flat angles P-C4'-P energy: -32.994 tors. eta vs tors. theta energy: -56.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -539.429889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.429889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.429889 (E_RNA) where: Base-Base interactions energy: -333.623 where: short stacking energy: -150.725 Base-Backbone interact. energy: 0.004 local terms energy: -205.810636 where: bonds (distance) C4'-P energy: -45.465 bonds (distance) P-C4' energy: -47.872 flat angles C4'-P-C4' energy: -46.236 flat angles P-C4'-P energy: -23.791 tors. eta vs tors. theta energy: -42.446 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: 7 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -345.763848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.763848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.763848 (E_RNA) where: Base-Base interactions energy: -197.391 where: short stacking energy: -96.109 Base-Backbone interact. energy: 4.925 local terms energy: -153.297893 where: bonds (distance) C4'-P energy: -42.783 bonds (distance) P-C4' energy: -44.642 flat angles C4'-P-C4' energy: -32.884 flat angles P-C4'-P energy: -23.390 tors. eta vs tors. theta energy: -9.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -212.513792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.513792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.513792 (E_RNA) where: Base-Base interactions energy: -95.526 where: short stacking energy: -72.197 Base-Backbone interact. energy: 5.603 local terms energy: -122.591160 where: bonds (distance) C4'-P energy: -23.549 bonds (distance) P-C4' energy: -47.758 flat angles C4'-P-C4' energy: -27.918 flat angles P-C4'-P energy: -21.117 tors. eta vs tors. theta energy: -2.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -910.507236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.507236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.507236 (E_RNA) where: Base-Base interactions energy: -643.678 where: short stacking energy: -261.018 Base-Backbone interact. energy: -1.187 local terms energy: -265.642457 where: bonds (distance) C4'-P energy: -56.313 bonds (distance) P-C4' energy: -39.139 flat angles C4'-P-C4' energy: -58.431 flat angles P-C4'-P energy: -36.616 tors. eta vs tors. theta energy: -75.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -867.093394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.093394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.093394 (E_RNA) where: Base-Base interactions energy: -605.586 where: short stacking energy: -256.677 Base-Backbone interact. energy: -0.941 local terms energy: -260.566231 where: bonds (distance) C4'-P energy: -42.630 bonds (distance) P-C4' energy: -46.295 flat angles C4'-P-C4' energy: -59.884 flat angles P-C4'-P energy: -34.223 tors. eta vs tors. theta energy: -77.534 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: 10 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -808.305034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.305034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.305034 (E_RNA) where: Base-Base interactions energy: -545.493 where: short stacking energy: -254.280 Base-Backbone interact. energy: -1.099 local terms energy: -261.713503 where: bonds (distance) C4'-P energy: -47.117 bonds (distance) P-C4' energy: -52.730 flat angles C4'-P-C4' energy: -54.236 flat angles P-C4'-P energy: -38.285 tors. eta vs tors. theta energy: -69.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -774.954781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.954781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.954781 (E_RNA) where: Base-Base interactions energy: -519.074 where: short stacking energy: -224.983 Base-Backbone interact. energy: 0.243 local terms energy: -256.123449 where: bonds (distance) C4'-P energy: -43.938 bonds (distance) P-C4' energy: -57.349 flat angles C4'-P-C4' energy: -58.738 flat angles P-C4'-P energy: -36.921 tors. eta vs tors. theta energy: -59.177 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: 6 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -666.824059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.824059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.824059 (E_RNA) where: Base-Base interactions energy: -448.508 where: short stacking energy: -181.545 Base-Backbone interact. energy: -0.807 local terms energy: -217.509023 where: bonds (distance) C4'-P energy: -44.613 bonds (distance) P-C4' energy: -39.630 flat angles C4'-P-C4' energy: -56.080 flat angles P-C4'-P energy: -34.651 tors. eta vs tors. theta energy: -42.534 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: 5 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -659.937240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.937240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.937240 (E_RNA) where: Base-Base interactions energy: -463.376 where: short stacking energy: -198.977 Base-Backbone interact. energy: -0.811 local terms energy: -195.750808 where: bonds (distance) C4'-P energy: -41.891 bonds (distance) P-C4' energy: -40.053 flat angles C4'-P-C4' energy: -38.313 flat angles P-C4'-P energy: -23.593 tors. eta vs tors. theta energy: -51.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -522.573239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.573239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.573239 (E_RNA) where: Base-Base interactions energy: -346.029 where: short stacking energy: -143.738 Base-Backbone interact. energy: -2.359 local terms energy: -174.185706 where: bonds (distance) C4'-P energy: -43.169 bonds (distance) P-C4' energy: -46.722 flat angles C4'-P-C4' energy: -42.053 flat angles P-C4'-P energy: -20.947 tors. eta vs tors. theta energy: -21.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -528.513975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.513975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.513975 (E_RNA) where: Base-Base interactions energy: -337.526 where: short stacking energy: -158.829 Base-Backbone interact. energy: -0.732 local terms energy: -190.255848 where: bonds (distance) C4'-P energy: -41.871 bonds (distance) P-C4' energy: -38.946 flat angles C4'-P-C4' energy: -38.391 flat angles P-C4'-P energy: -35.017 tors. eta vs tors. theta energy: -36.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -354.041434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.041434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.041434 (E_RNA) where: Base-Base interactions energy: -176.382 where: short stacking energy: -88.983 Base-Backbone interact. energy: -0.074 local terms energy: -177.585007 where: bonds (distance) C4'-P energy: -49.493 bonds (distance) P-C4' energy: -37.728 flat angles C4'-P-C4' energy: -46.263 flat angles P-C4'-P energy: -29.916 tors. eta vs tors. theta energy: -14.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -224.984463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.984463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.984463 (E_RNA) where: Base-Base interactions energy: -76.140 where: short stacking energy: -61.162 Base-Backbone interact. energy: -0.930 local terms energy: -147.915069 where: bonds (distance) C4'-P energy: -45.458 bonds (distance) P-C4' energy: -48.272 flat angles C4'-P-C4' energy: -42.569 flat angles P-C4'-P energy: -16.377 tors. eta vs tors. theta energy: 4.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -917.892419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.892419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.892419 (E_RNA) where: Base-Base interactions energy: -638.574 where: short stacking energy: -277.011 Base-Backbone interact. energy: -0.829 local terms energy: -278.489654 where: bonds (distance) C4'-P energy: -48.764 bonds (distance) P-C4' energy: -55.635 flat angles C4'-P-C4' energy: -55.461 flat angles P-C4'-P energy: -46.249 tors. eta vs tors. theta energy: -72.381 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: 2, replica: 8 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -878.389897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.389897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.389897 (E_RNA) where: Base-Base interactions energy: -608.426 where: short stacking energy: -252.215 Base-Backbone interact. energy: -1.506 local terms energy: -268.458162 where: bonds (distance) C4'-P energy: -54.136 bonds (distance) P-C4' energy: -50.933 flat angles C4'-P-C4' energy: -48.724 flat angles P-C4'-P energy: -38.155 tors. eta vs tors. theta energy: -76.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -815.837004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.837004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.837004 (E_RNA) where: Base-Base interactions energy: -566.745 where: short stacking energy: -262.100 Base-Backbone interact. energy: 1.269 local terms energy: -250.360696 where: bonds (distance) C4'-P energy: -41.064 bonds (distance) P-C4' energy: -48.464 flat angles C4'-P-C4' energy: -52.498 flat angles P-C4'-P energy: -35.686 tors. eta vs tors. theta energy: -72.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -793.367082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.367082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.367082 (E_RNA) where: Base-Base interactions energy: -540.069 where: short stacking energy: -244.311 Base-Backbone interact. energy: -0.498 local terms energy: -252.800631 where: bonds (distance) C4'-P energy: -54.785 bonds (distance) P-C4' energy: -52.066 flat angles C4'-P-C4' energy: -43.444 flat angles P-C4'-P energy: -36.068 tors. eta vs tors. theta energy: -66.438 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: 5, replica: 6 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -643.105719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.105719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.105719 (E_RNA) where: Base-Base interactions energy: -435.588 where: short stacking energy: -182.856 Base-Backbone interact. energy: -0.684 local terms energy: -206.833748 where: bonds (distance) C4'-P energy: -39.211 bonds (distance) P-C4' energy: -36.605 flat angles C4'-P-C4' energy: -49.507 flat angles P-C4'-P energy: -35.818 tors. eta vs tors. theta energy: -45.692 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: 5 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -711.384982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.384982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.384982 (E_RNA) where: Base-Base interactions energy: -478.417 where: short stacking energy: -214.416 Base-Backbone interact. energy: -0.702 local terms energy: -232.265560 where: bonds (distance) C4'-P energy: -53.003 bonds (distance) P-C4' energy: -40.537 flat angles C4'-P-C4' energy: -48.065 flat angles P-C4'-P energy: -28.002 tors. eta vs tors. theta energy: -62.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -543.851816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.851816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.851816 (E_RNA) where: Base-Base interactions energy: -339.342 where: short stacking energy: -157.174 Base-Backbone interact. energy: -1.654 local terms energy: -202.855362 where: bonds (distance) C4'-P energy: -42.975 bonds (distance) P-C4' energy: -48.719 flat angles C4'-P-C4' energy: -47.376 flat angles P-C4'-P energy: -24.654 tors. eta vs tors. theta energy: -39.132 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: 2 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -509.327454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.327454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.327454 (E_RNA) where: Base-Base interactions energy: -320.637 where: short stacking energy: -138.477 Base-Backbone interact. energy: 1.248 local terms energy: -189.938498 where: bonds (distance) C4'-P energy: -42.927 bonds (distance) P-C4' energy: -39.659 flat angles C4'-P-C4' energy: -45.681 flat angles P-C4'-P energy: -31.229 tors. eta vs tors. theta energy: -30.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -353.034812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.034812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.034812 (E_RNA) where: Base-Base interactions energy: -172.222 where: short stacking energy: -87.627 Base-Backbone interact. energy: -1.361 local terms energy: -179.451662 where: bonds (distance) C4'-P energy: -53.358 bonds (distance) P-C4' energy: -48.007 flat angles C4'-P-C4' energy: -31.270 flat angles P-C4'-P energy: -31.761 tors. eta vs tors. theta energy: -15.056 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: 4 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -211.827468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.827468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.827468 (E_RNA) where: Base-Base interactions energy: -73.369 where: short stacking energy: -64.052 Base-Backbone interact. energy: -0.346 local terms energy: -138.111816 where: bonds (distance) C4'-P energy: -45.823 bonds (distance) P-C4' energy: -35.080 flat angles C4'-P-C4' energy: -42.116 flat angles P-C4'-P energy: -13.903 tors. eta vs tors. theta energy: -1.190 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: 1, replica: 3 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -903.604552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.604552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.604552 (E_RNA) where: Base-Base interactions energy: -630.122 where: short stacking energy: -267.713 Base-Backbone interact. energy: 0.300 local terms energy: -273.782382 where: bonds (distance) C4'-P energy: -44.678 bonds (distance) P-C4' energy: -58.002 flat angles C4'-P-C4' energy: -62.504 flat angles P-C4'-P energy: -38.331 tors. eta vs tors. theta energy: -70.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -883.134733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.134733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.134733 (E_RNA) where: Base-Base interactions energy: -613.165 where: short stacking energy: -269.127 Base-Backbone interact. energy: 1.263 local terms energy: -271.232263 where: bonds (distance) C4'-P energy: -50.135 bonds (distance) P-C4' energy: -54.099 flat angles C4'-P-C4' energy: -57.037 flat angles P-C4'-P energy: -35.475 tors. eta vs tors. theta energy: -74.486 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: 9 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -820.833307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.833307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.833307 (E_RNA) where: Base-Base interactions energy: -560.969 where: short stacking energy: -252.849 Base-Backbone interact. energy: -1.586 local terms energy: -258.278701 where: bonds (distance) C4'-P energy: -53.519 bonds (distance) P-C4' energy: -41.683 flat angles C4'-P-C4' energy: -60.185 flat angles P-C4'-P energy: -30.839 tors. eta vs tors. theta energy: -72.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -790.488916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.488916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.488916 (E_RNA) where: Base-Base interactions energy: -541.866 where: short stacking energy: -251.138 Base-Backbone interact. energy: -1.040 local terms energy: -247.583018 where: bonds (distance) C4'-P energy: -40.123 bonds (distance) P-C4' energy: -48.329 flat angles C4'-P-C4' energy: -56.408 flat angles P-C4'-P energy: -33.079 tors. eta vs tors. theta energy: -69.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -741.080121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.080121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.080121 (E_RNA) where: Base-Base interactions energy: -491.932 where: short stacking energy: -233.012 Base-Backbone interact. energy: -0.136 local terms energy: -249.012486 where: bonds (distance) C4'-P energy: -51.066 bonds (distance) P-C4' energy: -48.933 flat angles C4'-P-C4' energy: -43.444 flat angles P-C4'-P energy: -35.593 tors. eta vs tors. theta energy: -69.976 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: 428 Temperature: 1.150000 Total energy: -628.451732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.451732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.451732 (E_RNA) where: Base-Base interactions energy: -412.828 where: short stacking energy: -164.974 Base-Backbone interact. energy: 0.545 local terms energy: -216.168562 where: bonds (distance) C4'-P energy: -42.277 bonds (distance) P-C4' energy: -44.663 flat angles C4'-P-C4' energy: -54.853 flat angles P-C4'-P energy: -34.138 tors. eta vs tors. theta energy: -40.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -542.109842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.109842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.109842 (E_RNA) where: Base-Base interactions energy: -336.414 where: short stacking energy: -154.175 Base-Backbone interact. energy: 0.417 local terms energy: -206.112177 where: bonds (distance) C4'-P energy: -47.637 bonds (distance) P-C4' energy: -42.197 flat angles C4'-P-C4' energy: -41.193 flat angles P-C4'-P energy: -39.124 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: 8, replica: 1 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -508.317351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.317351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.317351 (E_RNA) where: Base-Base interactions energy: -310.672 where: short stacking energy: -142.391 Base-Backbone interact. energy: 1.807 local terms energy: -199.451682 where: bonds (distance) C4'-P energy: -42.495 bonds (distance) P-C4' energy: -52.526 flat angles C4'-P-C4' energy: -45.991 flat angles P-C4'-P energy: -20.613 tors. eta vs tors. theta energy: -37.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -359.487747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.487747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.487747 (E_RNA) where: Base-Base interactions energy: -184.216 where: short stacking energy: -90.888 Base-Backbone interact. energy: -0.749 local terms energy: -174.523078 where: bonds (distance) C4'-P energy: -52.153 bonds (distance) P-C4' energy: -44.915 flat angles C4'-P-C4' energy: -41.101 flat angles P-C4'-P energy: -27.866 tors. eta vs tors. theta energy: -8.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -224.736713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.736713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.736713 (E_RNA) where: Base-Base interactions energy: -89.106 where: short stacking energy: -80.047 Base-Backbone interact. energy: -2.120 local terms energy: -133.510116 where: bonds (distance) C4'-P energy: -39.984 bonds (distance) P-C4' energy: -40.476 flat angles C4'-P-C4' energy: -31.361 flat angles P-C4'-P energy: -19.652 tors. eta vs tors. theta energy: -2.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -904.264823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.264823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.264823 (E_RNA) where: Base-Base interactions energy: -621.238 where: short stacking energy: -271.371 Base-Backbone interact. energy: 0.231 local terms energy: -283.257678 where: bonds (distance) C4'-P energy: -45.974 bonds (distance) P-C4' energy: -58.753 flat angles C4'-P-C4' energy: -58.607 flat angles P-C4'-P energy: -47.075 tors. eta vs tors. theta energy: -72.848 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: 2, replica: 8 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -883.249801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.249801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.249801 (E_RNA) where: Base-Base interactions energy: -616.185 where: short stacking energy: -263.552 Base-Backbone interact. energy: -0.943 local terms energy: -266.121892 where: bonds (distance) C4'-P energy: -41.138 bonds (distance) P-C4' energy: -56.866 flat angles C4'-P-C4' energy: -60.891 flat angles P-C4'-P energy: -32.213 tors. eta vs tors. theta energy: -75.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -813.969880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.969880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.969880 (E_RNA) where: Base-Base interactions energy: -567.457 where: short stacking energy: -229.213 Base-Backbone interact. energy: -0.240 local terms energy: -246.272782 where: bonds (distance) C4'-P energy: -34.043 bonds (distance) P-C4' energy: -51.934 flat angles C4'-P-C4' energy: -55.633 flat angles P-C4'-P energy: -36.171 tors. eta vs tors. theta energy: -68.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -837.626317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.626317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.626317 (E_RNA) where: Base-Base interactions energy: -560.395 where: short stacking energy: -250.018 Base-Backbone interact. energy: -4.214 local terms energy: -273.017773 where: bonds (distance) C4'-P energy: -47.014 bonds (distance) P-C4' energy: -55.117 flat angles C4'-P-C4' energy: -51.431 flat angles P-C4'-P energy: -42.786 tors. eta vs tors. theta energy: -76.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -729.414554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.414554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.414554 (E_RNA) where: Base-Base interactions energy: -482.838 where: short stacking energy: -212.294 Base-Backbone interact. energy: -0.326 local terms energy: -246.251214 where: bonds (distance) C4'-P energy: -37.259 bonds (distance) P-C4' energy: -55.027 flat angles C4'-P-C4' energy: -51.972 flat angles P-C4'-P energy: -36.965 tors. eta vs tors. theta energy: -65.028 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: 429 Temperature: 1.150000 Total energy: -645.615010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.615010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.615010 (E_RNA) where: Base-Base interactions energy: -442.286 where: short stacking energy: -195.894 Base-Backbone interact. energy: -0.864 local terms energy: -202.464563 where: bonds (distance) C4'-P energy: -31.234 bonds (distance) P-C4' energy: -43.196 flat angles C4'-P-C4' energy: -48.484 flat angles P-C4'-P energy: -32.270 tors. eta vs tors. theta energy: -47.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -554.983799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.983799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.983799 (E_RNA) where: Base-Base interactions energy: -353.503 where: short stacking energy: -154.334 Base-Backbone interact. energy: -1.638 local terms energy: -199.843448 where: bonds (distance) C4'-P energy: -38.442 bonds (distance) P-C4' energy: -49.918 flat angles C4'-P-C4' energy: -45.643 flat angles P-C4'-P energy: -28.905 tors. eta vs tors. theta energy: -36.936 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: 1 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -496.766494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.766494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.766494 (E_RNA) where: Base-Base interactions energy: -307.583 where: short stacking energy: -144.706 Base-Backbone interact. energy: 0.210 local terms energy: -189.393390 where: bonds (distance) C4'-P energy: -36.352 bonds (distance) P-C4' energy: -43.576 flat angles C4'-P-C4' energy: -43.351 flat angles P-C4'-P energy: -26.242 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: 9, replica: 7 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -404.063105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.063105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.063105 (E_RNA) where: Base-Base interactions energy: -236.833 where: short stacking energy: -112.399 Base-Backbone interact. energy: -1.357 local terms energy: -165.873094 where: bonds (distance) C4'-P energy: -41.587 bonds (distance) P-C4' energy: -51.351 flat angles C4'-P-C4' energy: -46.234 flat angles P-C4'-P energy: -11.445 tors. eta vs tors. theta energy: -15.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -225.255677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.255677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.255677 (E_RNA) where: Base-Base interactions energy: -79.231 where: short stacking energy: -72.865 Base-Backbone interact. energy: -0.198 local terms energy: -145.826873 where: bonds (distance) C4'-P energy: -41.292 bonds (distance) P-C4' energy: -35.982 flat angles C4'-P-C4' energy: -40.649 flat angles P-C4'-P energy: -33.053 tors. eta vs tors. theta energy: 5.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -894.722240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.722240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.722240 (E_RNA) where: Base-Base interactions energy: -631.521 where: short stacking energy: -262.662 Base-Backbone interact. energy: 4.243 local terms energy: -267.445117 where: bonds (distance) C4'-P energy: -53.071 bonds (distance) P-C4' energy: -47.756 flat angles C4'-P-C4' energy: -60.682 flat angles P-C4'-P energy: -37.399 tors. eta vs tors. theta energy: -68.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -868.190200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.190200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.190200 (E_RNA) where: Base-Base interactions energy: -593.273 where: short stacking energy: -251.694 Base-Backbone interact. energy: -0.421 local terms energy: -274.496537 where: bonds (distance) C4'-P energy: -49.820 bonds (distance) P-C4' energy: -56.484 flat angles C4'-P-C4' energy: -59.016 flat angles P-C4'-P energy: -36.625 tors. eta vs tors. theta energy: -72.550 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: 10 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -839.506497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.506497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.506497 (E_RNA) where: Base-Base interactions energy: -568.457 where: short stacking energy: -256.814 Base-Backbone interact. energy: 1.437 local terms energy: -272.486279 where: bonds (distance) C4'-P energy: -45.609 bonds (distance) P-C4' energy: -55.020 flat angles C4'-P-C4' energy: -55.749 flat angles P-C4'-P energy: -44.867 tors. eta vs tors. theta energy: -71.241 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: 9 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -810.448462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.448462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.448462 (E_RNA) where: Base-Base interactions energy: -558.529 where: short stacking energy: -221.161 Base-Backbone interact. energy: -0.504 local terms energy: -251.415388 where: bonds (distance) C4'-P energy: -45.352 bonds (distance) P-C4' energy: -54.830 flat angles C4'-P-C4' energy: -53.466 flat angles P-C4'-P energy: -33.545 tors. eta vs tors. theta energy: -64.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -718.024321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.024321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.024321 (E_RNA) where: Base-Base interactions energy: -470.186 where: short stacking energy: -221.188 Base-Backbone interact. energy: -0.241 local terms energy: -247.597263 where: bonds (distance) C4'-P energy: -48.965 bonds (distance) P-C4' energy: -40.838 flat angles C4'-P-C4' energy: -56.968 flat angles P-C4'-P energy: -37.403 tors. eta vs tors. theta energy: -63.423 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: 6, replica: 6 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -649.742104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.742104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.742104 (E_RNA) where: Base-Base interactions energy: -419.790 where: short stacking energy: -176.487 Base-Backbone interact. energy: -0.377 local terms energy: -229.574852 where: bonds (distance) C4'-P energy: -42.641 bonds (distance) P-C4' energy: -40.213 flat angles C4'-P-C4' energy: -51.352 flat angles P-C4'-P energy: -37.738 tors. eta vs tors. theta energy: -57.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -554.363784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.363784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.363784 (E_RNA) where: Base-Base interactions energy: -344.436 where: short stacking energy: -146.812 Base-Backbone interact. energy: -0.060 local terms energy: -209.868263 where: bonds (distance) C4'-P energy: -45.832 bonds (distance) P-C4' energy: -44.405 flat angles C4'-P-C4' energy: -52.339 flat angles P-C4'-P energy: -38.770 tors. eta vs tors. theta energy: -28.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -502.800766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.800766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.800766 (E_RNA) where: Base-Base interactions energy: -317.500 where: short stacking energy: -147.187 Base-Backbone interact. energy: 1.933 local terms energy: -187.234226 where: bonds (distance) C4'-P energy: -34.439 bonds (distance) P-C4' energy: -42.411 flat angles C4'-P-C4' energy: -46.590 flat angles P-C4'-P energy: -35.181 tors. eta vs tors. theta energy: -28.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -383.918713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.918713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.918713 (E_RNA) where: Base-Base interactions energy: -203.440 where: short stacking energy: -110.559 Base-Backbone interact. energy: -1.296 local terms energy: -179.182271 where: bonds (distance) C4'-P energy: -32.404 bonds (distance) P-C4' energy: -49.109 flat angles C4'-P-C4' energy: -47.795 flat angles P-C4'-P energy: -33.727 tors. eta vs tors. theta energy: -16.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -248.009994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.009994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.009994 (E_RNA) where: Base-Base interactions energy: -98.190 where: short stacking energy: -66.189 Base-Backbone interact. energy: 1.082 local terms energy: -150.902122 where: bonds (distance) C4'-P energy: -44.372 bonds (distance) P-C4' energy: -41.593 flat angles C4'-P-C4' energy: -43.428 flat angles P-C4'-P energy: -16.572 tors. eta vs tors. theta energy: -4.937 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: 3 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -892.636751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.636751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.636751 (E_RNA) where: Base-Base interactions energy: -623.323 where: short stacking energy: -261.511 Base-Backbone interact. energy: -1.142 local terms energy: -268.171738 where: bonds (distance) C4'-P energy: -50.053 bonds (distance) P-C4' energy: -52.191 flat angles C4'-P-C4' energy: -56.126 flat angles P-C4'-P energy: -39.408 tors. eta vs tors. theta energy: -70.394 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: 8 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -872.857486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.857486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.857486 (E_RNA) where: Base-Base interactions energy: -612.172 where: short stacking energy: -273.091 Base-Backbone interact. energy: 0.509 local terms energy: -261.193839 where: bonds (distance) C4'-P energy: -42.970 bonds (distance) P-C4' energy: -48.942 flat angles C4'-P-C4' energy: -58.934 flat angles P-C4'-P energy: -35.409 tors. eta vs tors. theta energy: -74.939 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: 3, replica: 10 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -821.988611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.988611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.988611 (E_RNA) where: Base-Base interactions energy: -553.579 where: short stacking energy: -254.983 Base-Backbone interact. energy: -2.442 local terms energy: -265.967935 where: bonds (distance) C4'-P energy: -46.195 bonds (distance) P-C4' energy: -53.593 flat angles C4'-P-C4' energy: -55.678 flat angles P-C4'-P energy: -36.664 tors. eta vs tors. theta energy: -73.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -804.367767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.367767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.367767 (E_RNA) where: Base-Base interactions energy: -540.257 where: short stacking energy: -243.601 Base-Backbone interact. energy: -0.991 local terms energy: -263.119782 where: bonds (distance) C4'-P energy: -51.849 bonds (distance) P-C4' energy: -50.744 flat angles C4'-P-C4' energy: -53.078 flat angles P-C4'-P energy: -29.570 tors. eta vs tors. theta energy: -77.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -745.195148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.195148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.195148 (E_RNA) where: Base-Base interactions energy: -495.360 where: short stacking energy: -221.262 Base-Backbone interact. energy: -1.283 local terms energy: -248.552006 where: bonds (distance) C4'-P energy: -49.577 bonds (distance) P-C4' energy: -50.524 flat angles C4'-P-C4' energy: -45.798 flat angles P-C4'-P energy: -35.864 tors. eta vs tors. theta energy: -66.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -660.446279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.446279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.446279 (E_RNA) where: Base-Base interactions energy: -441.076 where: short stacking energy: -183.161 Base-Backbone interact. energy: -0.678 local terms energy: -218.692734 where: bonds (distance) C4'-P energy: -54.528 bonds (distance) P-C4' energy: -44.084 flat angles C4'-P-C4' energy: -51.442 flat angles P-C4'-P energy: -31.002 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: 7, replica: 2 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -551.176160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.176160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.176160 (E_RNA) where: Base-Base interactions energy: -345.498 where: short stacking energy: -156.281 Base-Backbone interact. energy: -0.649 local terms energy: -205.029538 where: bonds (distance) C4'-P energy: -43.639 bonds (distance) P-C4' energy: -47.367 flat angles C4'-P-C4' energy: -36.031 flat angles P-C4'-P energy: -35.259 tors. eta vs tors. theta energy: -42.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -487.170994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.170994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.170994 (E_RNA) where: Base-Base interactions energy: -310.804 where: short stacking energy: -141.591 Base-Backbone interact. energy: -1.616 local terms energy: -174.750827 where: bonds (distance) C4'-P energy: -43.819 bonds (distance) P-C4' energy: -28.695 flat angles C4'-P-C4' energy: -47.364 flat angles P-C4'-P energy: -26.687 tors. eta vs tors. theta energy: -28.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -363.179660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.179660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.179660 (E_RNA) where: Base-Base interactions energy: -191.181 where: short stacking energy: -102.860 Base-Backbone interact. energy: -1.625 local terms energy: -170.373727 where: bonds (distance) C4'-P energy: -38.160 bonds (distance) P-C4' energy: -51.358 flat angles C4'-P-C4' energy: -38.232 flat angles P-C4'-P energy: -31.111 tors. eta vs tors. theta energy: -11.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -237.333811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.333811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.333811 (E_RNA) where: Base-Base interactions energy: -90.984 where: short stacking energy: -78.988 Base-Backbone interact. energy: -2.015 local terms energy: -144.334209 where: bonds (distance) C4'-P energy: -36.759 bonds (distance) P-C4' energy: -43.805 flat angles C4'-P-C4' energy: -41.261 flat angles P-C4'-P energy: -27.324 tors. eta vs tors. theta energy: 4.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -897.278078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.278078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.278078 (E_RNA) where: Base-Base interactions energy: -638.169 where: short stacking energy: -260.214 Base-Backbone interact. energy: -1.750 local terms energy: -257.359306 where: bonds (distance) C4'-P energy: -40.543 bonds (distance) P-C4' energy: -55.310 flat angles C4'-P-C4' energy: -58.025 flat angles P-C4'-P energy: -33.493 tors. eta vs tors. theta energy: -69.989 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: 2, replica: 8 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -868.141716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.141716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.141716 (E_RNA) where: Base-Base interactions energy: -599.545 where: short stacking energy: -258.054 Base-Backbone interact. energy: -1.037 local terms energy: -267.560138 where: bonds (distance) C4'-P energy: -38.699 bonds (distance) P-C4' energy: -57.480 flat angles C4'-P-C4' energy: -58.309 flat angles P-C4'-P energy: -35.432 tors. eta vs tors. theta energy: -77.640 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: 9 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -828.498279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.498279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.498279 (E_RNA) where: Base-Base interactions energy: -574.155 where: short stacking energy: -252.821 Base-Backbone interact. energy: -0.457 local terms energy: -253.886901 where: bonds (distance) C4'-P energy: -39.196 bonds (distance) P-C4' energy: -50.581 flat angles C4'-P-C4' energy: -57.792 flat angles P-C4'-P energy: -35.584 tors. eta vs tors. theta energy: -70.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -796.179907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.179907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.179907 (E_RNA) where: Base-Base interactions energy: -541.419 where: short stacking energy: -220.806 Base-Backbone interact. energy: -1.077 local terms energy: -253.684326 where: bonds (distance) C4'-P energy: -43.309 bonds (distance) P-C4' energy: -48.044 flat angles C4'-P-C4' energy: -58.804 flat angles P-C4'-P energy: -38.447 tors. eta vs tors. theta energy: -65.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -663.001233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.001233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.001233 (E_RNA) where: Base-Base interactions energy: -442.059 where: short stacking energy: -195.288 Base-Backbone interact. energy: -0.702 local terms energy: -220.241017 where: bonds (distance) C4'-P energy: -45.678 bonds (distance) P-C4' energy: -45.449 flat angles C4'-P-C4' energy: -48.014 flat angles P-C4'-P energy: -29.574 tors. eta vs tors. theta energy: -51.525 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: 5 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -711.299496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.299496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.299496 (E_RNA) where: Base-Base interactions energy: -480.946 where: short stacking energy: -208.515 Base-Backbone interact. energy: -1.990 local terms energy: -228.363951 where: bonds (distance) C4'-P energy: -30.238 bonds (distance) P-C4' energy: -45.632 flat angles C4'-P-C4' energy: -53.747 flat angles P-C4'-P energy: -39.962 tors. eta vs tors. theta energy: -58.785 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: 1 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -489.172606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.172606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.172606 (E_RNA) where: Base-Base interactions energy: -288.533 where: short stacking energy: -127.379 Base-Backbone interact. energy: -1.430 local terms energy: -199.209468 where: bonds (distance) C4'-P energy: -44.902 bonds (distance) P-C4' energy: -49.135 flat angles C4'-P-C4' energy: -53.774 flat angles P-C4'-P energy: -23.564 tors. eta vs tors. theta energy: -27.833 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: 2 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -563.164045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.164045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.164045 (E_RNA) where: Base-Base interactions energy: -379.801 where: short stacking energy: -161.742 Base-Backbone interact. energy: -0.369 local terms energy: -182.993365 where: bonds (distance) C4'-P energy: -48.242 bonds (distance) P-C4' energy: -44.889 flat angles C4'-P-C4' energy: -33.742 flat angles P-C4'-P energy: -23.488 tors. eta vs tors. theta energy: -32.632 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: 7 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -361.348656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.348656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.348656 (E_RNA) where: Base-Base interactions energy: -207.455 where: short stacking energy: -98.579 Base-Backbone interact. energy: -1.244 local terms energy: -152.649418 where: bonds (distance) C4'-P energy: -37.638 bonds (distance) P-C4' energy: -43.968 flat angles C4'-P-C4' energy: -43.367 flat angles P-C4'-P energy: -23.337 tors. eta vs tors. theta energy: -4.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -226.436256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.436256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.436256 (E_RNA) where: Base-Base interactions energy: -71.785 where: short stacking energy: -68.154 Base-Backbone interact. energy: -0.609 local terms energy: -154.042369 where: bonds (distance) C4'-P energy: -41.957 bonds (distance) P-C4' energy: -50.304 flat angles C4'-P-C4' energy: -42.422 flat angles P-C4'-P energy: -23.190 tors. eta vs tors. theta energy: 3.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -907.846737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.846737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.846737 (E_RNA) where: Base-Base interactions energy: -635.863 where: short stacking energy: -265.111 Base-Backbone interact. energy: -1.475 local terms energy: -270.508446 where: bonds (distance) C4'-P energy: -48.583 bonds (distance) P-C4' energy: -54.848 flat angles C4'-P-C4' energy: -58.557 flat angles P-C4'-P energy: -32.172 tors. eta vs tors. theta energy: -76.349 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: 8 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -875.648486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.648486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.648486 (E_RNA) where: Base-Base interactions energy: -593.975 where: short stacking energy: -243.579 Base-Backbone interact. energy: -0.564 local terms energy: -281.109656 where: bonds (distance) C4'-P energy: -51.078 bonds (distance) P-C4' energy: -54.090 flat angles C4'-P-C4' energy: -59.633 flat angles P-C4'-P energy: -43.188 tors. eta vs tors. theta energy: -73.121 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: 9 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -806.804758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.804758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.804758 (E_RNA) where: Base-Base interactions energy: -544.144 where: short stacking energy: -243.295 Base-Backbone interact. energy: -0.910 local terms energy: -261.751297 where: bonds (distance) C4'-P energy: -50.949 bonds (distance) P-C4' energy: -40.230 flat angles C4'-P-C4' energy: -53.920 flat angles P-C4'-P energy: -40.530 tors. eta vs tors. theta energy: -76.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -809.931904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.931904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.931904 (E_RNA) where: Base-Base interactions energy: -573.031 where: short stacking energy: -228.559 Base-Backbone interact. energy: -1.505 local terms energy: -235.395822 where: bonds (distance) C4'-P energy: -42.423 bonds (distance) P-C4' energy: -39.236 flat angles C4'-P-C4' energy: -60.261 flat angles P-C4'-P energy: -32.783 tors. eta vs tors. theta energy: -60.693 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: 6 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -693.715937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.715937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.715937 (E_RNA) where: Base-Base interactions energy: -452.678 where: short stacking energy: -210.231 Base-Backbone interact. energy: -0.912 local terms energy: -240.126166 where: bonds (distance) C4'-P energy: -47.602 bonds (distance) P-C4' energy: -48.106 flat angles C4'-P-C4' energy: -56.128 flat angles P-C4'-P energy: -25.535 tors. eta vs tors. theta energy: -62.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -707.035778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.035778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.035778 (E_RNA) where: Base-Base interactions energy: -472.472 where: short stacking energy: -212.250 Base-Backbone interact. energy: -1.693 local terms energy: -232.871294 where: bonds (distance) C4'-P energy: -44.171 bonds (distance) P-C4' energy: -41.914 flat angles C4'-P-C4' energy: -51.931 flat angles P-C4'-P energy: -33.982 tors. eta vs tors. theta energy: -60.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -510.137186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.137186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.137186 (E_RNA) where: Base-Base interactions energy: -306.408 where: short stacking energy: -140.772 Base-Backbone interact. energy: -1.499 local terms energy: -202.230197 where: bonds (distance) C4'-P energy: -44.734 bonds (distance) P-C4' energy: -50.017 flat angles C4'-P-C4' energy: -47.419 flat angles P-C4'-P energy: -30.859 tors. eta vs tors. theta energy: -29.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -540.135092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.135092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.135092 (E_RNA) where: Base-Base interactions energy: -335.830 where: short stacking energy: -153.661 Base-Backbone interact. energy: 1.612 local terms energy: -205.917067 where: bonds (distance) C4'-P energy: -46.912 bonds (distance) P-C4' energy: -41.726 flat angles C4'-P-C4' energy: -42.663 flat angles P-C4'-P energy: -36.508 tors. eta vs tors. theta energy: -38.109 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: 433 Temperature: 1.300000 Total energy: -433.924658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.924658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.924658 (E_RNA) where: Base-Base interactions energy: -273.712 where: short stacking energy: -116.330 Base-Backbone interact. energy: 3.334 local terms energy: -163.547483 where: bonds (distance) C4'-P energy: -34.170 bonds (distance) P-C4' energy: -48.624 flat angles C4'-P-C4' energy: -38.610 flat angles P-C4'-P energy: -26.056 tors. eta vs tors. theta energy: -16.088 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: 4 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -225.567978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.567978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.567978 (E_RNA) where: Base-Base interactions energy: -92.490 where: short stacking energy: -63.505 Base-Backbone interact. energy: 2.686 local terms energy: -135.763341 where: bonds (distance) C4'-P energy: -40.362 bonds (distance) P-C4' energy: -40.993 flat angles C4'-P-C4' energy: -44.188 flat angles P-C4'-P energy: -16.476 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: 8 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -905.406171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.406171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.406171 (E_RNA) where: Base-Base interactions energy: -619.213 where: short stacking energy: -261.204 Base-Backbone interact. energy: -0.516 local terms energy: -285.677034 where: bonds (distance) C4'-P energy: -54.130 bonds (distance) P-C4' energy: -54.178 flat angles C4'-P-C4' energy: -59.645 flat angles P-C4'-P energy: -37.901 tors. eta vs tors. theta energy: -79.823 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: 2, replica: 3 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -890.827708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.827708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.827708 (E_RNA) where: Base-Base interactions energy: -614.089 where: short stacking energy: -271.335 Base-Backbone interact. energy: -0.517 local terms energy: -276.221927 where: bonds (distance) C4'-P energy: -48.333 bonds (distance) P-C4' energy: -53.905 flat angles C4'-P-C4' energy: -56.880 flat angles P-C4'-P energy: -42.910 tors. eta vs tors. theta energy: -74.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -809.699212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.699212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.699212 (E_RNA) where: Base-Base interactions energy: -564.263 where: short stacking energy: -257.231 Base-Backbone interact. energy: 1.079 local terms energy: -246.515029 where: bonds (distance) C4'-P energy: -44.860 bonds (distance) P-C4' energy: -45.533 flat angles C4'-P-C4' energy: -54.121 flat angles P-C4'-P energy: -35.670 tors. eta vs tors. theta energy: -66.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -797.679058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.679058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.679058 (E_RNA) where: Base-Base interactions energy: -546.780 where: short stacking energy: -249.027 Base-Backbone interact. energy: -1.921 local terms energy: -248.978204 where: bonds (distance) C4'-P energy: -45.707 bonds (distance) P-C4' energy: -42.754 flat angles C4'-P-C4' energy: -53.205 flat angles P-C4'-P energy: -37.395 tors. eta vs tors. theta energy: -69.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -733.929498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.929498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.929498 (E_RNA) where: Base-Base interactions energy: -498.944 where: short stacking energy: -217.288 Base-Backbone interact. energy: -1.142 local terms energy: -233.843368 where: bonds (distance) C4'-P energy: -34.461 bonds (distance) P-C4' energy: -51.922 flat angles C4'-P-C4' energy: -50.048 flat angles P-C4'-P energy: -34.221 tors. eta vs tors. theta energy: -63.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -659.575189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.575189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.575189 (E_RNA) where: Base-Base interactions energy: -433.574 where: short stacking energy: -201.423 Base-Backbone interact. energy: 1.821 local terms energy: -227.822066 where: bonds (distance) C4'-P energy: -47.983 bonds (distance) P-C4' energy: -44.953 flat angles C4'-P-C4' energy: -54.523 flat angles P-C4'-P energy: -31.570 tors. eta vs tors. theta energy: -48.793 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: 1 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -540.815010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.815010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.815010 (E_RNA) where: Base-Base interactions energy: -342.632 where: short stacking energy: -169.804 Base-Backbone interact. energy: -0.474 local terms energy: -197.708523 where: bonds (distance) C4'-P energy: -48.750 bonds (distance) P-C4' energy: -42.217 flat angles C4'-P-C4' energy: -46.661 flat angles P-C4'-P energy: -24.901 tors. eta vs tors. theta energy: -35.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -517.495739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.495739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.495739 (E_RNA) where: Base-Base interactions energy: -333.473 where: short stacking energy: -142.698 Base-Backbone interact. energy: -1.382 local terms energy: -182.640125 where: bonds (distance) C4'-P energy: -46.269 bonds (distance) P-C4' energy: -44.361 flat angles C4'-P-C4' energy: -36.840 flat angles P-C4'-P energy: -26.583 tors. eta vs tors. theta energy: -28.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -415.627786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.627786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.627786 (E_RNA) where: Base-Base interactions energy: -246.869 where: short stacking energy: -135.185 Base-Backbone interact. energy: -0.354 local terms energy: -168.404407 where: bonds (distance) C4'-P energy: -43.763 bonds (distance) P-C4' energy: -31.697 flat angles C4'-P-C4' energy: -39.793 flat angles P-C4'-P energy: -27.872 tors. eta vs tors. theta energy: -25.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -217.601408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.601408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.601408 (E_RNA) where: Base-Base interactions energy: -80.965 where: short stacking energy: -72.872 Base-Backbone interact. energy: -0.038 local terms energy: -136.598422 where: bonds (distance) C4'-P energy: -44.201 bonds (distance) P-C4' energy: -35.921 flat angles C4'-P-C4' energy: -37.169 flat angles P-C4'-P energy: -22.962 tors. eta vs tors. theta energy: 3.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -895.216219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.216219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.216219 (E_RNA) where: Base-Base interactions energy: -615.964 where: short stacking energy: -257.662 Base-Backbone interact. energy: -3.491 local terms energy: -275.761906 where: bonds (distance) C4'-P energy: -49.935 bonds (distance) P-C4' energy: -55.298 flat angles C4'-P-C4' energy: -55.757 flat angles P-C4'-P energy: -37.074 tors. eta vs tors. theta energy: -77.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -841.907006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.907006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.907006 (E_RNA) where: Base-Base interactions energy: -591.607 where: short stacking energy: -252.867 Base-Backbone interact. energy: -0.307 local terms energy: -249.992781 where: bonds (distance) C4'-P energy: -52.950 bonds (distance) P-C4' energy: -44.396 flat angles C4'-P-C4' energy: -49.096 flat angles P-C4'-P energy: -36.747 tors. eta vs tors. theta energy: -66.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -861.289431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.289431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.289431 (E_RNA) where: Base-Base interactions energy: -598.670 where: short stacking energy: -250.628 Base-Backbone interact. energy: -1.598 local terms energy: -261.021514 where: bonds (distance) C4'-P energy: -44.675 bonds (distance) P-C4' energy: -48.245 flat angles C4'-P-C4' energy: -55.776 flat angles P-C4'-P energy: -38.538 tors. eta vs tors. theta energy: -73.788 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: 9 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -812.791685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.791685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.791685 (E_RNA) where: Base-Base interactions energy: -557.490 where: short stacking energy: -241.267 Base-Backbone interact. energy: -1.709 local terms energy: -253.591967 where: bonds (distance) C4'-P energy: -48.054 bonds (distance) P-C4' energy: -56.446 flat angles C4'-P-C4' energy: -47.274 flat angles P-C4'-P energy: -34.187 tors. eta vs tors. theta energy: -67.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -720.646497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.646497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.646497 (E_RNA) where: Base-Base interactions energy: -465.432 where: short stacking energy: -212.075 Base-Backbone interact. energy: -2.255 local terms energy: -252.959265 where: bonds (distance) C4'-P energy: -52.357 bonds (distance) P-C4' energy: -48.865 flat angles C4'-P-C4' energy: -48.807 flat angles P-C4'-P energy: -39.579 tors. eta vs tors. theta energy: -63.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -658.964842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.964842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.964842 (E_RNA) where: Base-Base interactions energy: -411.944 where: short stacking energy: -173.808 Base-Backbone interact. energy: -2.146 local terms energy: -244.875198 where: bonds (distance) C4'-P energy: -52.108 bonds (distance) P-C4' energy: -47.393 flat angles C4'-P-C4' energy: -50.105 flat angles P-C4'-P energy: -38.411 tors. eta vs tors. theta energy: -56.859 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: 1 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -531.590190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.590190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.590190 (E_RNA) where: Base-Base interactions energy: -324.125 where: short stacking energy: -146.491 Base-Backbone interact. energy: -0.907 local terms energy: -206.558619 where: bonds (distance) C4'-P energy: -47.050 bonds (distance) P-C4' energy: -49.057 flat angles C4'-P-C4' energy: -45.983 flat angles P-C4'-P energy: -33.675 tors. eta vs tors. theta energy: -30.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -522.813872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.813872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.813872 (E_RNA) where: Base-Base interactions energy: -311.886 where: short stacking energy: -134.192 Base-Backbone interact. energy: 4.276 local terms energy: -215.203490 where: bonds (distance) C4'-P energy: -55.283 bonds (distance) P-C4' energy: -41.707 flat angles C4'-P-C4' energy: -48.980 flat angles P-C4'-P energy: -31.230 tors. eta vs tors. theta energy: -38.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -429.618386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.618386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.618386 (E_RNA) where: Base-Base interactions energy: -267.204 where: short stacking energy: -120.396 Base-Backbone interact. energy: -0.819 local terms energy: -161.594947 where: bonds (distance) C4'-P energy: -37.279 bonds (distance) P-C4' energy: -47.930 flat angles C4'-P-C4' energy: -44.228 flat angles P-C4'-P energy: -21.807 tors. eta vs tors. theta energy: -10.351 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: 10, replica: 4 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -227.452859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.452859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.452859 (E_RNA) where: Base-Base interactions energy: -80.061 where: short stacking energy: -51.699 Base-Backbone interact. energy: 0.695 local terms energy: -148.086283 where: bonds (distance) C4'-P energy: -39.951 bonds (distance) P-C4' energy: -48.789 flat angles C4'-P-C4' energy: -46.063 flat angles P-C4'-P energy: -21.226 tors. eta vs tors. theta energy: 7.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -903.122066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.122066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.122066 (E_RNA) where: Base-Base interactions energy: -623.633 where: short stacking energy: -274.467 Base-Backbone interact. energy: -1.415 local terms energy: -278.074370 where: bonds (distance) C4'-P energy: -54.821 bonds (distance) P-C4' energy: -53.281 flat angles C4'-P-C4' energy: -54.082 flat angles P-C4'-P energy: -41.071 tors. eta vs tors. theta energy: -74.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -853.657941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.657941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.657941 (E_RNA) where: Base-Base interactions energy: -582.119 where: short stacking energy: -251.662 Base-Backbone interact. energy: -2.649 local terms energy: -268.889999 where: bonds (distance) C4'-P energy: -55.001 bonds (distance) P-C4' energy: -50.055 flat angles C4'-P-C4' energy: -53.409 flat angles P-C4'-P energy: -37.109 tors. eta vs tors. theta energy: -73.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -865.502280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.502280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.502280 (E_RNA) where: Base-Base interactions energy: -603.212 where: short stacking energy: -238.497 Base-Backbone interact. energy: -0.950 local terms energy: -261.340634 where: bonds (distance) C4'-P energy: -51.439 bonds (distance) P-C4' energy: -52.773 flat angles C4'-P-C4' energy: -49.335 flat angles P-C4'-P energy: -35.560 tors. eta vs tors. theta energy: -72.233 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: 9 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -806.413311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.413311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.413311 (E_RNA) where: Base-Base interactions energy: -548.054 where: short stacking energy: -255.294 Base-Backbone interact. energy: -0.661 local terms energy: -257.698360 where: bonds (distance) C4'-P energy: -43.575 bonds (distance) P-C4' energy: -46.633 flat angles C4'-P-C4' energy: -57.391 flat angles P-C4'-P energy: -36.414 tors. eta vs tors. theta energy: -73.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -702.268257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.268257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.268257 (E_RNA) where: Base-Base interactions energy: -459.198 where: short stacking energy: -199.817 Base-Backbone interact. energy: -0.706 local terms energy: -242.364227 where: bonds (distance) C4'-P energy: -44.958 bonds (distance) P-C4' energy: -45.310 flat angles C4'-P-C4' energy: -53.353 flat angles P-C4'-P energy: -37.698 tors. eta vs tors. theta energy: -61.046 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: 6 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -671.652441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.652441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.652441 (E_RNA) where: Base-Base interactions energy: -440.936 where: short stacking energy: -198.621 Base-Backbone interact. energy: -0.357 local terms energy: -230.358866 where: bonds (distance) C4'-P energy: -49.783 bonds (distance) P-C4' energy: -41.036 flat angles C4'-P-C4' energy: -52.329 flat angles P-C4'-P energy: -29.058 tors. eta vs tors. theta energy: -58.152 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: 1 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -561.635864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.635864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.635864 (E_RNA) where: Base-Base interactions energy: -362.429 where: short stacking energy: -171.254 Base-Backbone interact. energy: -0.790 local terms energy: -198.416630 where: bonds (distance) C4'-P energy: -31.317 bonds (distance) P-C4' energy: -47.233 flat angles C4'-P-C4' energy: -51.653 flat angles P-C4'-P energy: -25.227 tors. eta vs tors. theta energy: -42.987 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: 2 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -504.935429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.935429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.935429 (E_RNA) where: Base-Base interactions energy: -336.290 where: short stacking energy: -145.537 Base-Backbone interact. energy: 0.976 local terms energy: -169.621374 where: bonds (distance) C4'-P energy: -31.455 bonds (distance) P-C4' energy: -43.906 flat angles C4'-P-C4' energy: -39.351 flat angles P-C4'-P energy: -28.859 tors. eta vs tors. theta energy: -26.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -411.627262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.627262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.627262 (E_RNA) where: Base-Base interactions energy: -242.108 where: short stacking energy: -119.942 Base-Backbone interact. energy: -0.087 local terms energy: -169.431501 where: bonds (distance) C4'-P energy: -32.240 bonds (distance) P-C4' energy: -38.257 flat angles C4'-P-C4' energy: -42.390 flat angles P-C4'-P energy: -30.669 tors. eta vs tors. theta energy: -25.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -211.796052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.796052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.796052 (E_RNA) where: Base-Base interactions energy: -68.936 where: short stacking energy: -66.241 Base-Backbone interact. energy: -0.494 local terms energy: -142.366801 where: bonds (distance) C4'-P energy: -34.037 bonds (distance) P-C4' energy: -46.782 flat angles C4'-P-C4' energy: -45.992 flat angles P-C4'-P energy: -13.970 tors. eta vs tors. theta energy: -1.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -904.840904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.840904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.840904 (E_RNA) where: Base-Base interactions energy: -622.110 where: short stacking energy: -262.869 Base-Backbone interact. energy: -0.935 local terms energy: -281.795343 where: bonds (distance) C4'-P energy: -48.197 bonds (distance) P-C4' energy: -56.832 flat angles C4'-P-C4' energy: -57.274 flat angles P-C4'-P energy: -42.496 tors. eta vs tors. theta energy: -76.997 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: 3 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -897.444788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.444788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.444788 (E_RNA) where: Base-Base interactions energy: -628.555 where: short stacking energy: -263.562 Base-Backbone interact. energy: -0.996 local terms energy: -267.894109 where: bonds (distance) C4'-P energy: -50.281 bonds (distance) P-C4' energy: -48.618 flat angles C4'-P-C4' energy: -58.888 flat angles P-C4'-P energy: -34.676 tors. eta vs tors. theta energy: -75.430 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: 3, replica: 10 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -831.188540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.188540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.188540 (E_RNA) where: Base-Base interactions energy: -565.581 where: short stacking energy: -253.824 Base-Backbone interact. energy: -0.231 local terms energy: -265.376934 where: bonds (distance) C4'-P energy: -51.871 bonds (distance) P-C4' energy: -50.316 flat angles C4'-P-C4' energy: -61.149 flat angles P-C4'-P energy: -34.855 tors. eta vs tors. theta energy: -67.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -800.711890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.711890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.711890 (E_RNA) where: Base-Base interactions energy: -538.057 where: short stacking energy: -226.732 Base-Backbone interact. energy: -0.407 local terms energy: -262.248183 where: bonds (distance) C4'-P energy: -46.262 bonds (distance) P-C4' energy: -53.275 flat angles C4'-P-C4' energy: -53.416 flat angles P-C4'-P energy: -43.851 tors. eta vs tors. theta energy: -65.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -734.162527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.162527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.162527 (E_RNA) where: Base-Base interactions energy: -484.197 where: short stacking energy: -220.656 Base-Backbone interact. energy: 1.279 local terms energy: -251.243984 where: bonds (distance) C4'-P energy: -50.184 bonds (distance) P-C4' energy: -42.445 flat angles C4'-P-C4' energy: -53.200 flat angles P-C4'-P energy: -34.176 tors. eta vs tors. theta energy: -71.239 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: 6 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -660.600252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.600252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.600252 (E_RNA) where: Base-Base interactions energy: -464.127 where: short stacking energy: -197.258 Base-Backbone interact. energy: -1.093 local terms energy: -195.380125 where: bonds (distance) C4'-P energy: -45.183 bonds (distance) P-C4' energy: -37.699 flat angles C4'-P-C4' energy: -39.766 flat angles P-C4'-P energy: -29.485 tors. eta vs tors. theta energy: -43.247 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: 7, replica: 1 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -546.317315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.317315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.317315 (E_RNA) where: Base-Base interactions energy: -330.318 where: short stacking energy: -153.987 Base-Backbone interact. energy: -0.457 local terms energy: -215.542855 where: bonds (distance) C4'-P energy: -42.641 bonds (distance) P-C4' energy: -52.519 flat angles C4'-P-C4' energy: -49.037 flat angles P-C4'-P energy: -36.764 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: 8, replica: 2 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -505.642995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.642995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.642995 (E_RNA) where: Base-Base interactions energy: -309.878 where: short stacking energy: -145.061 Base-Backbone interact. energy: 0.170 local terms energy: -195.934468 where: bonds (distance) C4'-P energy: -46.959 bonds (distance) P-C4' energy: -50.989 flat angles C4'-P-C4' energy: -43.017 flat angles P-C4'-P energy: -29.593 tors. eta vs tors. theta energy: -25.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -374.895512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.895512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.895512 (E_RNA) where: Base-Base interactions energy: -211.774 where: short stacking energy: -106.068 Base-Backbone interact. energy: 1.671 local terms energy: -164.793197 where: bonds (distance) C4'-P energy: -50.818 bonds (distance) P-C4' energy: -45.129 flat angles C4'-P-C4' energy: -31.290 flat angles P-C4'-P energy: -23.179 tors. eta vs tors. theta energy: -14.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -242.440772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.440772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.440772 (E_RNA) where: Base-Base interactions energy: -87.145 where: short stacking energy: -63.830 Base-Backbone interact. energy: 5.373 local terms energy: -160.669175 where: bonds (distance) C4'-P energy: -51.007 bonds (distance) P-C4' energy: -37.981 flat angles C4'-P-C4' energy: -43.081 flat angles P-C4'-P energy: -32.528 tors. eta vs tors. theta energy: 3.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -912.744636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.744636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.744636 (E_RNA) where: Base-Base interactions energy: -635.713 where: short stacking energy: -272.095 Base-Backbone interact. energy: -0.035 local terms energy: -276.996452 where: bonds (distance) C4'-P energy: -45.834 bonds (distance) P-C4' energy: -53.231 flat angles C4'-P-C4' energy: -61.730 flat angles P-C4'-P energy: -41.254 tors. eta vs tors. theta energy: -74.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -876.100468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.100468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.100468 (E_RNA) where: Base-Base interactions energy: -611.256 where: short stacking energy: -254.948 Base-Backbone interact. energy: -2.665 local terms energy: -262.179738 where: bonds (distance) C4'-P energy: -42.499 bonds (distance) P-C4' energy: -46.051 flat angles C4'-P-C4' energy: -56.506 flat angles P-C4'-P energy: -49.358 tors. eta vs tors. theta energy: -67.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -818.626724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.626724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.626724 (E_RNA) where: Base-Base interactions energy: -568.556 where: short stacking energy: -243.988 Base-Backbone interact. energy: -0.820 local terms energy: -249.250748 where: bonds (distance) C4'-P energy: -44.026 bonds (distance) P-C4' energy: -48.840 flat angles C4'-P-C4' energy: -54.510 flat angles P-C4'-P energy: -34.481 tors. eta vs tors. theta energy: -67.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -789.989688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.989688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.989688 (E_RNA) where: Base-Base interactions energy: -541.248 where: short stacking energy: -236.851 Base-Backbone interact. energy: -1.360 local terms energy: -247.381233 where: bonds (distance) C4'-P energy: -40.694 bonds (distance) P-C4' energy: -47.734 flat angles C4'-P-C4' energy: -58.910 flat angles P-C4'-P energy: -30.585 tors. eta vs tors. theta energy: -69.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -743.134978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.134978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.134978 (E_RNA) where: Base-Base interactions energy: -520.156 where: short stacking energy: -242.892 Base-Backbone interact. energy: 0.141 local terms energy: -223.119670 where: bonds (distance) C4'-P energy: -36.619 bonds (distance) P-C4' energy: -38.207 flat angles C4'-P-C4' energy: -51.309 flat angles P-C4'-P energy: -33.628 tors. eta vs tors. theta energy: -63.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -670.896714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.896714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.896714 (E_RNA) where: Base-Base interactions energy: -438.236 where: short stacking energy: -201.958 Base-Backbone interact. energy: -0.744 local terms energy: -231.916329 where: bonds (distance) C4'-P energy: -47.713 bonds (distance) P-C4' energy: -38.372 flat angles C4'-P-C4' energy: -49.481 flat angles P-C4'-P energy: -33.720 tors. eta vs tors. theta energy: -62.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -583.779391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.779391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.779391 (E_RNA) where: Base-Base interactions energy: -389.078 where: short stacking energy: -170.825 Base-Backbone interact. energy: -1.057 local terms energy: -193.644269 where: bonds (distance) C4'-P energy: -44.584 bonds (distance) P-C4' energy: -46.649 flat angles C4'-P-C4' energy: -27.178 flat angles P-C4'-P energy: -28.361 tors. eta vs tors. theta energy: -46.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -503.562209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.562209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.562209 (E_RNA) where: Base-Base interactions energy: -319.181 where: short stacking energy: -128.102 Base-Backbone interact. energy: -0.624 local terms energy: -183.757443 where: bonds (distance) C4'-P energy: -37.365 bonds (distance) P-C4' energy: -45.732 flat angles C4'-P-C4' energy: -46.467 flat angles P-C4'-P energy: -25.920 tors. eta vs tors. theta energy: -28.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -364.622544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.622544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.622544 (E_RNA) where: Base-Base interactions energy: -206.084 where: short stacking energy: -97.154 Base-Backbone interact. energy: 2.195 local terms energy: -160.734163 where: bonds (distance) C4'-P energy: -40.397 bonds (distance) P-C4' energy: -47.264 flat angles C4'-P-C4' energy: -43.390 flat angles P-C4'-P energy: -16.913 tors. eta vs tors. theta energy: -12.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -213.472102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.472102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.472102 (E_RNA) where: Base-Base interactions energy: -75.642 where: short stacking energy: -71.354 Base-Backbone interact. energy: 0.517 local terms energy: -138.346953 where: bonds (distance) C4'-P energy: -42.043 bonds (distance) P-C4' energy: -43.037 flat angles C4'-P-C4' energy: -32.350 flat angles P-C4'-P energy: -17.372 tors. eta vs tors. theta energy: -3.545 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: 1, replica: 3 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -904.443358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.443358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.443358 (E_RNA) where: Base-Base interactions energy: -642.711 where: short stacking energy: -270.526 Base-Backbone interact. energy: -2.171 local terms energy: -259.560696 where: bonds (distance) C4'-P energy: -49.304 bonds (distance) P-C4' energy: -48.516 flat angles C4'-P-C4' energy: -50.029 flat angles P-C4'-P energy: -34.076 tors. eta vs tors. theta energy: -77.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -888.857273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.857273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.857273 (E_RNA) where: Base-Base interactions energy: -611.489 where: short stacking energy: -262.599 Base-Backbone interact. energy: -2.803 local terms energy: -274.564690 where: bonds (distance) C4'-P energy: -48.023 bonds (distance) P-C4' energy: -55.057 flat angles C4'-P-C4' energy: -54.501 flat angles P-C4'-P energy: -42.795 tors. eta vs tors. theta energy: -74.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -812.511561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.511561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.511561 (E_RNA) where: Base-Base interactions energy: -557.098 where: short stacking energy: -248.882 Base-Backbone interact. energy: -0.491 local terms energy: -254.922984 where: bonds (distance) C4'-P energy: -48.968 bonds (distance) P-C4' energy: -43.975 flat angles C4'-P-C4' energy: -54.188 flat angles P-C4'-P energy: -37.188 tors. eta vs tors. theta energy: -70.605 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: 10 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -781.548096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.548096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.548096 (E_RNA) where: Base-Base interactions energy: -538.301 where: short stacking energy: -220.915 Base-Backbone interact. energy: -1.169 local terms energy: -242.077329 where: bonds (distance) C4'-P energy: -46.051 bonds (distance) P-C4' energy: -48.462 flat angles C4'-P-C4' energy: -58.604 flat angles P-C4'-P energy: -38.236 tors. eta vs tors. theta energy: -50.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -715.085916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.085916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.085916 (E_RNA) where: Base-Base interactions energy: -458.946 where: short stacking energy: -217.069 Base-Backbone interact. energy: -1.727 local terms energy: -254.412753 where: bonds (distance) C4'-P energy: -43.697 bonds (distance) P-C4' energy: -48.601 flat angles C4'-P-C4' energy: -57.312 flat angles P-C4'-P energy: -38.325 tors. eta vs tors. theta energy: -66.478 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: 6 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -693.929261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.929261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.929261 (E_RNA) where: Base-Base interactions energy: -458.049 where: short stacking energy: -205.456 Base-Backbone interact. energy: -0.642 local terms energy: -235.238292 where: bonds (distance) C4'-P energy: -46.875 bonds (distance) P-C4' energy: -44.273 flat angles C4'-P-C4' energy: -52.075 flat angles P-C4'-P energy: -29.810 tors. eta vs tors. theta energy: -62.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -611.153067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.153067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.153067 (E_RNA) where: Base-Base interactions energy: -393.180 where: short stacking energy: -175.048 Base-Backbone interact. energy: -1.296 local terms energy: -216.677317 where: bonds (distance) C4'-P energy: -54.109 bonds (distance) P-C4' energy: -42.509 flat angles C4'-P-C4' energy: -49.602 flat angles P-C4'-P energy: -23.519 tors. eta vs tors. theta energy: -46.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -514.477100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.477100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.477100 (E_RNA) where: Base-Base interactions energy: -330.239 where: short stacking energy: -131.440 Base-Backbone interact. energy: -0.656 local terms energy: -183.581959 where: bonds (distance) C4'-P energy: -33.831 bonds (distance) P-C4' energy: -47.752 flat angles C4'-P-C4' energy: -43.663 flat angles P-C4'-P energy: -29.126 tors. eta vs tors. theta energy: -29.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -379.376407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.376407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.376407 (E_RNA) where: Base-Base interactions energy: -223.823 where: short stacking energy: -96.255 Base-Backbone interact. energy: -0.856 local terms energy: -154.696956 where: bonds (distance) C4'-P energy: -37.875 bonds (distance) P-C4' energy: -40.414 flat angles C4'-P-C4' energy: -36.815 flat angles P-C4'-P energy: -31.524 tors. eta vs tors. theta energy: -8.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -257.756460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.756460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.756460 (E_RNA) where: Base-Base interactions energy: -105.966 where: short stacking energy: -71.606 Base-Backbone interact. energy: -1.766 local terms energy: -150.025165 where: bonds (distance) C4'-P energy: -51.587 bonds (distance) P-C4' energy: -46.857 flat angles C4'-P-C4' energy: -37.025 flat angles P-C4'-P energy: -12.130 tors. eta vs tors. theta energy: -2.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -906.086976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.086976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.086976 (E_RNA) where: Base-Base interactions energy: -638.219 where: short stacking energy: -265.934 Base-Backbone interact. energy: -0.235 local terms energy: -267.633052 where: bonds (distance) C4'-P energy: -46.703 bonds (distance) P-C4' energy: -45.423 flat angles C4'-P-C4' energy: -60.892 flat angles P-C4'-P energy: -38.545 tors. eta vs tors. theta energy: -76.070 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: 8 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -864.314842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.314842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.314842 (E_RNA) where: Base-Base interactions energy: -593.249 where: short stacking energy: -250.082 Base-Backbone interact. energy: 1.215 local terms energy: -272.281436 where: bonds (distance) C4'-P energy: -49.400 bonds (distance) P-C4' energy: -50.765 flat angles C4'-P-C4' energy: -57.156 flat angles P-C4'-P energy: -40.508 tors. eta vs tors. theta energy: -74.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -814.723810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.723810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.723810 (E_RNA) where: Base-Base interactions energy: -546.988 where: short stacking energy: -222.030 Base-Backbone interact. energy: -0.225 local terms energy: -267.510375 where: bonds (distance) C4'-P energy: -51.839 bonds (distance) P-C4' energy: -53.351 flat angles C4'-P-C4' energy: -54.852 flat angles P-C4'-P energy: -38.210 tors. eta vs tors. theta energy: -69.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -786.233186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.233186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.233186 (E_RNA) where: Base-Base interactions energy: -523.440 where: short stacking energy: -233.389 Base-Backbone interact. energy: -1.487 local terms energy: -261.306076 where: bonds (distance) C4'-P energy: -51.862 bonds (distance) P-C4' energy: -56.940 flat angles C4'-P-C4' energy: -51.683 flat angles P-C4'-P energy: -33.682 tors. eta vs tors. theta energy: -67.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -711.991033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.991033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.991033 (E_RNA) where: Base-Base interactions energy: -479.116 where: short stacking energy: -222.992 Base-Backbone interact. energy: -0.784 local terms energy: -232.090678 where: bonds (distance) C4'-P energy: -44.097 bonds (distance) P-C4' energy: -47.201 flat angles C4'-P-C4' energy: -50.483 flat angles P-C4'-P energy: -33.443 tors. eta vs tors. theta energy: -56.867 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: 6 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -658.058381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.058381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.058381 (E_RNA) where: Base-Base interactions energy: -439.894 where: short stacking energy: -188.832 Base-Backbone interact. energy: 0.486 local terms energy: -218.650405 where: bonds (distance) C4'-P energy: -48.510 bonds (distance) P-C4' energy: -47.821 flat angles C4'-P-C4' energy: -47.586 flat angles P-C4'-P energy: -28.468 tors. eta vs tors. theta energy: -46.266 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: 2 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -604.731521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.731521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.731521 (E_RNA) where: Base-Base interactions energy: -402.725 where: short stacking energy: -165.708 Base-Backbone interact. energy: 2.613 local terms energy: -204.619030 where: bonds (distance) C4'-P energy: -38.197 bonds (distance) P-C4' energy: -46.066 flat angles C4'-P-C4' energy: -46.557 flat angles P-C4'-P energy: -28.412 tors. eta vs tors. theta energy: -45.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -504.194526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.194526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.194526 (E_RNA) where: Base-Base interactions energy: -309.668 where: short stacking energy: -157.547 Base-Backbone interact. energy: -1.191 local terms energy: -193.335669 where: bonds (distance) C4'-P energy: -47.300 bonds (distance) P-C4' energy: -47.172 flat angles C4'-P-C4' energy: -42.263 flat angles P-C4'-P energy: -29.432 tors. eta vs tors. theta energy: -27.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -386.728753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.728753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.728753 (E_RNA) where: Base-Base interactions energy: -229.349 where: short stacking energy: -132.905 Base-Backbone interact. energy: -0.061 local terms energy: -157.318578 where: bonds (distance) C4'-P energy: -39.721 bonds (distance) P-C4' energy: -47.527 flat angles C4'-P-C4' energy: -38.969 flat angles P-C4'-P energy: -10.719 tors. eta vs tors. theta energy: -20.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -222.351288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.351288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.351288 (E_RNA) where: Base-Base interactions energy: -76.629 where: short stacking energy: -71.233 Base-Backbone interact. energy: -0.347 local terms energy: -145.375606 where: bonds (distance) C4'-P energy: -49.461 bonds (distance) P-C4' energy: -50.020 flat angles C4'-P-C4' energy: -27.348 flat angles P-C4'-P energy: -18.069 tors. eta vs tors. theta energy: -0.477 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: 3 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -907.740574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.740574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.740574 (E_RNA) where: Base-Base interactions energy: -622.864 where: short stacking energy: -269.907 Base-Backbone interact. energy: -1.459 local terms energy: -283.417676 where: bonds (distance) C4'-P energy: -56.894 bonds (distance) P-C4' energy: -62.744 flat angles C4'-P-C4' energy: -56.501 flat angles P-C4'-P energy: -27.790 tors. eta vs tors. theta energy: -79.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -876.420160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.420160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.420160 (E_RNA) where: Base-Base interactions energy: -606.898 where: short stacking energy: -264.987 Base-Backbone interact. energy: 2.408 local terms energy: -271.929694 where: bonds (distance) C4'-P energy: -53.496 bonds (distance) P-C4' energy: -40.799 flat angles C4'-P-C4' energy: -55.950 flat angles P-C4'-P energy: -40.179 tors. eta vs tors. theta energy: -81.506 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: 9 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -817.919680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.919680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.919680 (E_RNA) where: Base-Base interactions energy: -558.646 where: short stacking energy: -246.787 Base-Backbone interact. energy: -0.751 local terms energy: -258.522408 where: bonds (distance) C4'-P energy: -39.141 bonds (distance) P-C4' energy: -51.422 flat angles C4'-P-C4' energy: -52.242 flat angles P-C4'-P energy: -37.182 tors. eta vs tors. theta energy: -78.535 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: 10 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -797.396943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.396943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.396943 (E_RNA) where: Base-Base interactions energy: -551.269 where: short stacking energy: -246.571 Base-Backbone interact. energy: -1.476 local terms energy: -244.651430 where: bonds (distance) C4'-P energy: -45.326 bonds (distance) P-C4' energy: -49.039 flat angles C4'-P-C4' energy: -53.355 flat angles P-C4'-P energy: -27.806 tors. eta vs tors. theta energy: -69.126 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: 5 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -742.724026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.724026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.724026 (E_RNA) where: Base-Base interactions energy: -499.588 where: short stacking energy: -211.461 Base-Backbone interact. energy: -0.488 local terms energy: -242.648098 where: bonds (distance) C4'-P energy: -44.748 bonds (distance) P-C4' energy: -41.665 flat angles C4'-P-C4' energy: -55.495 flat angles P-C4'-P energy: -38.732 tors. eta vs tors. theta energy: -62.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -649.315168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.315168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.315168 (E_RNA) where: Base-Base interactions energy: -420.943 where: short stacking energy: -193.988 Base-Backbone interact. energy: -0.499 local terms energy: -227.873426 where: bonds (distance) C4'-P energy: -52.214 bonds (distance) P-C4' energy: -47.288 flat angles C4'-P-C4' energy: -51.370 flat angles P-C4'-P energy: -34.012 tors. eta vs tors. theta energy: -42.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -588.428724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.428724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.428724 (E_RNA) where: Base-Base interactions energy: -388.672 where: short stacking energy: -159.795 Base-Backbone interact. energy: 1.667 local terms energy: -201.423819 where: bonds (distance) C4'-P energy: -45.641 bonds (distance) P-C4' energy: -44.831 flat angles C4'-P-C4' energy: -39.435 flat angles P-C4'-P energy: -40.504 tors. eta vs tors. theta energy: -31.013 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: 8, replica: 1 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -538.387289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.387289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.387289 (E_RNA) where: Base-Base interactions energy: -330.469 where: short stacking energy: -164.527 Base-Backbone interact. energy: -0.885 local terms energy: -207.033730 where: bonds (distance) C4'-P energy: -41.861 bonds (distance) P-C4' energy: -49.297 flat angles C4'-P-C4' energy: -45.809 flat angles P-C4'-P energy: -25.198 tors. eta vs tors. theta energy: -44.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -384.986667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.986667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.986667 (E_RNA) where: Base-Base interactions energy: -211.330 where: short stacking energy: -108.963 Base-Backbone interact. energy: -0.428 local terms energy: -173.228759 where: bonds (distance) C4'-P energy: -33.624 bonds (distance) P-C4' energy: -54.148 flat angles C4'-P-C4' energy: -46.877 flat angles P-C4'-P energy: -22.065 tors. eta vs tors. theta energy: -16.514 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: 4 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -240.852655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.852655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.852655 (E_RNA) where: Base-Base interactions energy: -116.975 where: short stacking energy: -67.365 Base-Backbone interact. energy: 3.789 local terms energy: -127.667154 where: bonds (distance) C4'-P energy: -31.838 bonds (distance) P-C4' energy: -39.573 flat angles C4'-P-C4' energy: -40.645 flat angles P-C4'-P energy: -23.200 tors. eta vs tors. theta energy: 7.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -906.777430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.777430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.777430 (E_RNA) where: Base-Base interactions energy: -637.077 where: short stacking energy: -260.298 Base-Backbone interact. energy: -0.702 local terms energy: -268.997931 where: bonds (distance) C4'-P energy: -50.817 bonds (distance) P-C4' energy: -53.165 flat angles C4'-P-C4' energy: -54.927 flat angles P-C4'-P energy: -35.035 tors. eta vs tors. theta energy: -75.054 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: 2, replica: 8 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -888.893852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.893852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.893852 (E_RNA) where: Base-Base interactions energy: -598.462 where: short stacking energy: -269.442 Base-Backbone interact. energy: -0.832 local terms energy: -289.599419 where: bonds (distance) C4'-P energy: -48.620 bonds (distance) P-C4' energy: -55.594 flat angles C4'-P-C4' energy: -60.181 flat angles P-C4'-P energy: -46.014 tors. eta vs tors. theta energy: -79.190 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: 9 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -816.525818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.525818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.525818 (E_RNA) where: Base-Base interactions energy: -550.196 where: short stacking energy: -246.114 Base-Backbone interact. energy: -0.038 local terms energy: -266.291606 where: bonds (distance) C4'-P energy: -48.590 bonds (distance) P-C4' energy: -42.090 flat angles C4'-P-C4' energy: -56.024 flat angles P-C4'-P energy: -40.895 tors. eta vs tors. theta energy: -78.692 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: 10 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -806.969842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.969842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.969842 (E_RNA) where: Base-Base interactions energy: -532.824 where: short stacking energy: -251.109 Base-Backbone interact. energy: -1.150 local terms energy: -272.996430 where: bonds (distance) C4'-P energy: -55.954 bonds (distance) P-C4' energy: -49.645 flat angles C4'-P-C4' energy: -53.865 flat angles P-C4'-P energy: -39.293 tors. eta vs tors. theta energy: -74.239 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: 6 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -682.813742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.813742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.813742 (E_RNA) where: Base-Base interactions energy: -462.634 where: short stacking energy: -212.751 Base-Backbone interact. energy: -1.785 local terms energy: -218.394743 where: bonds (distance) C4'-P energy: -44.069 bonds (distance) P-C4' energy: -48.114 flat angles C4'-P-C4' energy: -46.332 flat angles P-C4'-P energy: -20.016 tors. eta vs tors. theta energy: -59.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -717.684604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.684604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.684604 (E_RNA) where: Base-Base interactions energy: -468.489 where: short stacking energy: -224.394 Base-Backbone interact. energy: 0.031 local terms energy: -249.226252 where: bonds (distance) C4'-P energy: -47.193 bonds (distance) P-C4' energy: -55.219 flat angles C4'-P-C4' energy: -49.657 flat angles P-C4'-P energy: -32.214 tors. eta vs tors. theta energy: -64.945 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: 1 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -561.498449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.498449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.498449 (E_RNA) where: Base-Base interactions energy: -368.254 where: short stacking energy: -155.865 Base-Backbone interact. energy: -0.509 local terms energy: -192.735313 where: bonds (distance) C4'-P energy: -47.188 bonds (distance) P-C4' energy: -48.862 flat angles C4'-P-C4' energy: -42.952 flat angles P-C4'-P energy: -26.453 tors. eta vs tors. theta energy: -27.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -530.549767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.549767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.549767 (E_RNA) where: Base-Base interactions energy: -332.741 where: short stacking energy: -147.208 Base-Backbone interact. energy: -0.289 local terms energy: -197.520198 where: bonds (distance) C4'-P energy: -42.270 bonds (distance) P-C4' energy: -52.935 flat angles C4'-P-C4' energy: -44.175 flat angles P-C4'-P energy: -31.435 tors. eta vs tors. theta energy: -26.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -299.855461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.855461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.855461 (E_RNA) where: Base-Base interactions energy: -164.701 where: short stacking energy: -94.945 Base-Backbone interact. energy: -1.305 local terms energy: -133.849686 where: bonds (distance) C4'-P energy: -42.703 bonds (distance) P-C4' energy: -36.424 flat angles C4'-P-C4' energy: -34.252 flat angles P-C4'-P energy: -9.080 tors. eta vs tors. theta energy: -11.390 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: 4 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -224.106027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.106027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.106027 (E_RNA) where: Base-Base interactions energy: -82.770 where: short stacking energy: -70.361 Base-Backbone interact. energy: -0.630 local terms energy: -140.706497 where: bonds (distance) C4'-P energy: -46.595 bonds (distance) P-C4' energy: -38.203 flat angles C4'-P-C4' energy: -34.296 flat angles P-C4'-P energy: -22.813 tors. eta vs tors. theta energy: 1.201 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: 3 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -914.282406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.282406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.282406 (E_RNA) where: Base-Base interactions energy: -637.539 where: short stacking energy: -259.570 Base-Backbone interact. energy: -2.654 local terms energy: -274.089286 where: bonds (distance) C4'-P energy: -52.931 bonds (distance) P-C4' energy: -53.673 flat angles C4'-P-C4' energy: -52.608 flat angles P-C4'-P energy: -38.771 tors. eta vs tors. theta energy: -76.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -863.415987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.415987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.415987 (E_RNA) where: Base-Base interactions energy: -582.741 where: short stacking energy: -265.017 Base-Backbone interact. energy: -1.884 local terms energy: -278.791592 where: bonds (distance) C4'-P energy: -51.660 bonds (distance) P-C4' energy: -58.245 flat angles C4'-P-C4' energy: -51.487 flat angles P-C4'-P energy: -36.940 tors. eta vs tors. theta energy: -80.460 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: 3, replica: 9 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -837.033583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.033583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.033583 (E_RNA) where: Base-Base interactions energy: -566.309 where: short stacking energy: -250.316 Base-Backbone interact. energy: -0.820 local terms energy: -269.904498 where: bonds (distance) C4'-P energy: -45.072 bonds (distance) P-C4' energy: -51.163 flat angles C4'-P-C4' energy: -56.427 flat angles P-C4'-P energy: -41.894 tors. eta vs tors. theta energy: -75.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -792.507169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.507169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.507169 (E_RNA) where: Base-Base interactions energy: -543.836 where: short stacking energy: -258.080 Base-Backbone interact. energy: -1.296 local terms energy: -247.375010 where: bonds (distance) C4'-P energy: -41.940 bonds (distance) P-C4' energy: -44.629 flat angles C4'-P-C4' energy: -48.435 flat angles P-C4'-P energy: -40.770 tors. eta vs tors. theta energy: -71.601 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: 6 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -695.763842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.763842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.763842 (E_RNA) where: Base-Base interactions energy: -461.456 where: short stacking energy: -202.940 Base-Backbone interact. energy: 0.400 local terms energy: -234.707881 where: bonds (distance) C4'-P energy: -50.767 bonds (distance) P-C4' energy: -37.190 flat angles C4'-P-C4' energy: -50.157 flat angles P-C4'-P energy: -39.812 tors. eta vs tors. theta energy: -56.782 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: 5 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -697.686328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.686328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.686328 (E_RNA) where: Base-Base interactions energy: -453.442 where: short stacking energy: -202.522 Base-Backbone interact. energy: -0.834 local terms energy: -243.409855 where: bonds (distance) C4'-P energy: -38.080 bonds (distance) P-C4' energy: -46.590 flat angles C4'-P-C4' energy: -54.076 flat angles P-C4'-P energy: -39.573 tors. eta vs tors. theta energy: -65.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -532.624419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.624419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.624419 (E_RNA) where: Base-Base interactions energy: -334.742 where: short stacking energy: -161.519 Base-Backbone interact. energy: 3.464 local terms energy: -201.345999 where: bonds (distance) C4'-P energy: -54.205 bonds (distance) P-C4' energy: -48.138 flat angles C4'-P-C4' energy: -46.413 flat angles P-C4'-P energy: -19.188 tors. eta vs tors. theta energy: -33.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -526.221245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.221245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.221245 (E_RNA) where: Base-Base interactions energy: -333.666 where: short stacking energy: -152.027 Base-Backbone interact. energy: -1.025 local terms energy: -191.529664 where: bonds (distance) C4'-P energy: -34.601 bonds (distance) P-C4' energy: -39.479 flat angles C4'-P-C4' energy: -43.196 flat angles P-C4'-P energy: -36.825 tors. eta vs tors. theta energy: -37.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -298.183635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.183635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.183635 (E_RNA) where: Base-Base interactions energy: -131.795 where: short stacking energy: -84.444 Base-Backbone interact. energy: -0.576 local terms energy: -165.812507 where: bonds (distance) C4'-P energy: -35.312 bonds (distance) P-C4' energy: -48.632 flat angles C4'-P-C4' energy: -45.816 flat angles P-C4'-P energy: -30.751 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: 10, replica: 4 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -221.567931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.567931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.567931 (E_RNA) where: Base-Base interactions energy: -80.536 where: short stacking energy: -77.510 Base-Backbone interact. energy: 1.553 local terms energy: -142.585194 where: bonds (distance) C4'-P energy: -36.675 bonds (distance) P-C4' energy: -43.966 flat angles C4'-P-C4' energy: -44.079 flat angles P-C4'-P energy: -16.427 tors. eta vs tors. theta energy: -1.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -919.062659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.062659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.062659 (E_RNA) where: Base-Base interactions energy: -644.365 where: short stacking energy: -265.720 Base-Backbone interact. energy: 1.677 local terms energy: -276.374548 where: bonds (distance) C4'-P energy: -50.984 bonds (distance) P-C4' energy: -50.147 flat angles C4'-P-C4' energy: -58.440 flat angles P-C4'-P energy: -43.183 tors. eta vs tors. theta energy: -73.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -856.283252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.283252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.283252 (E_RNA) where: Base-Base interactions energy: -593.331 where: short stacking energy: -259.632 Base-Backbone interact. energy: 3.354 local terms energy: -266.306007 where: bonds (distance) C4'-P energy: -50.593 bonds (distance) P-C4' energy: -47.841 flat angles C4'-P-C4' energy: -59.673 flat angles P-C4'-P energy: -34.148 tors. eta vs tors. theta energy: -74.049 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: 9 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -823.608588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.608588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.608588 (E_RNA) where: Base-Base interactions energy: -558.599 where: short stacking energy: -255.543 Base-Backbone interact. energy: 0.676 local terms energy: -265.686223 where: bonds (distance) C4'-P energy: -43.501 bonds (distance) P-C4' energy: -53.001 flat angles C4'-P-C4' energy: -59.648 flat angles P-C4'-P energy: -39.886 tors. eta vs tors. theta energy: -69.650 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: 10 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -798.942177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.942177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.942177 (E_RNA) where: Base-Base interactions energy: -539.034 where: short stacking energy: -258.990 Base-Backbone interact. energy: -2.059 local terms energy: -257.849292 where: bonds (distance) C4'-P energy: -48.701 bonds (distance) P-C4' energy: -44.387 flat angles C4'-P-C4' energy: -55.547 flat angles P-C4'-P energy: -29.038 tors. eta vs tors. theta energy: -80.176 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: 5 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -721.333595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.333595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.333595 (E_RNA) where: Base-Base interactions energy: -480.236 where: short stacking energy: -222.944 Base-Backbone interact. energy: -0.439 local terms energy: -240.658914 where: bonds (distance) C4'-P energy: -48.245 bonds (distance) P-C4' energy: -52.185 flat angles C4'-P-C4' energy: -48.372 flat angles P-C4'-P energy: -29.693 tors. eta vs tors. theta energy: -62.164 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: 6 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -640.102388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.102388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.102388 (E_RNA) where: Base-Base interactions energy: -427.199 where: short stacking energy: -182.397 Base-Backbone interact. energy: -0.811 local terms energy: -212.091929 where: bonds (distance) C4'-P energy: -48.910 bonds (distance) P-C4' energy: -46.743 flat angles C4'-P-C4' energy: -48.107 flat angles P-C4'-P energy: -22.890 tors. eta vs tors. theta energy: -45.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -544.501210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.501210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.501210 (E_RNA) where: Base-Base interactions energy: -339.154 where: short stacking energy: -144.581 Base-Backbone interact. energy: 2.707 local terms energy: -208.054415 where: bonds (distance) C4'-P energy: -46.955 bonds (distance) P-C4' energy: -53.735 flat angles C4'-P-C4' energy: -37.930 flat angles P-C4'-P energy: -36.978 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: 8, replica: 1 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -528.615780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.615780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.615780 (E_RNA) where: Base-Base interactions energy: -348.578 where: short stacking energy: -149.739 Base-Backbone interact. energy: 1.870 local terms energy: -181.907425 where: bonds (distance) C4'-P energy: -42.585 bonds (distance) P-C4' energy: -36.702 flat angles C4'-P-C4' energy: -42.197 flat angles P-C4'-P energy: -31.225 tors. eta vs tors. theta energy: -29.198 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: 4 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -240.918966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.918966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.918966 (E_RNA) where: Base-Base interactions energy: -91.150 where: short stacking energy: -76.942 Base-Backbone interact. energy: -1.633 local terms energy: -148.135352 where: bonds (distance) C4'-P energy: -41.603 bonds (distance) P-C4' energy: -45.890 flat angles C4'-P-C4' energy: -35.907 flat angles P-C4'-P energy: -24.450 tors. eta vs tors. theta energy: -0.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -278.129825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.129825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.129825 (E_RNA) where: Base-Base interactions energy: -126.498 where: short stacking energy: -80.852 Base-Backbone interact. energy: -1.556 local terms energy: -150.075433 where: bonds (distance) C4'-P energy: -43.631 bonds (distance) P-C4' energy: -48.006 flat angles C4'-P-C4' energy: -36.272 flat angles P-C4'-P energy: -21.171 tors. eta vs tors. theta energy: -0.995 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: 1, replica: 3 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -923.978580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.978580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.978580 (E_RNA) where: Base-Base interactions energy: -651.603 where: short stacking energy: -265.998 Base-Backbone interact. energy: -0.548 local terms energy: -271.827092 where: bonds (distance) C4'-P energy: -51.196 bonds (distance) P-C4' energy: -50.459 flat angles C4'-P-C4' energy: -58.810 flat angles P-C4'-P energy: -33.918 tors. eta vs tors. theta energy: -77.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -838.721384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.721384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.721384 (E_RNA) where: Base-Base interactions energy: -563.063 where: short stacking energy: -246.551 Base-Backbone interact. energy: -0.082 local terms energy: -275.576261 where: bonds (distance) C4'-P energy: -49.056 bonds (distance) P-C4' energy: -59.452 flat angles C4'-P-C4' energy: -59.803 flat angles P-C4'-P energy: -39.748 tors. eta vs tors. theta energy: -67.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -851.148931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.148931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.148931 (E_RNA) where: Base-Base interactions energy: -584.388 where: short stacking energy: -250.703 Base-Backbone interact. energy: -0.850 local terms energy: -265.911343 where: bonds (distance) C4'-P energy: -50.973 bonds (distance) P-C4' energy: -45.612 flat angles C4'-P-C4' energy: -56.591 flat angles P-C4'-P energy: -31.054 tors. eta vs tors. theta energy: -81.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -792.524141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.524141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.524141 (E_RNA) where: Base-Base interactions energy: -555.729 where: short stacking energy: -240.147 Base-Backbone interact. energy: -0.689 local terms energy: -236.106337 where: bonds (distance) C4'-P energy: -44.058 bonds (distance) P-C4' energy: -46.282 flat angles C4'-P-C4' energy: -53.916 flat angles P-C4'-P energy: -29.317 tors. eta vs tors. theta energy: -62.533 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: 5 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -702.998757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.998757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.998757 (E_RNA) where: Base-Base interactions energy: -468.030 where: short stacking energy: -183.534 Base-Backbone interact. energy: -1.034 local terms energy: -233.935128 where: bonds (distance) C4'-P energy: -48.427 bonds (distance) P-C4' energy: -55.532 flat angles C4'-P-C4' energy: -51.683 flat angles P-C4'-P energy: -23.623 tors. eta vs tors. theta energy: -54.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -636.525843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.525843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.525843 (E_RNA) where: Base-Base interactions energy: -423.052 where: short stacking energy: -181.949 Base-Backbone interact. energy: -0.079 local terms energy: -213.395349 where: bonds (distance) C4'-P energy: -43.572 bonds (distance) P-C4' energy: -43.705 flat angles C4'-P-C4' energy: -43.857 flat angles P-C4'-P energy: -38.479 tors. eta vs tors. theta energy: -43.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -595.809706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.809706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.809706 (E_RNA) where: Base-Base interactions energy: -384.230 where: short stacking energy: -181.466 Base-Backbone interact. energy: 4.415 local terms energy: -215.994390 where: bonds (distance) C4'-P energy: -45.987 bonds (distance) P-C4' energy: -44.589 flat angles C4'-P-C4' energy: -47.063 flat angles P-C4'-P energy: -28.389 tors. eta vs tors. theta energy: -49.966 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: 8, replica: 1 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -528.591171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.591171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.591171 (E_RNA) where: Base-Base interactions energy: -326.540 where: short stacking energy: -141.502 Base-Backbone interact. energy: 0.774 local terms energy: -202.825985 where: bonds (distance) C4'-P energy: -54.824 bonds (distance) P-C4' energy: -47.025 flat angles C4'-P-C4' energy: -43.792 flat angles P-C4'-P energy: -23.609 tors. eta vs tors. theta energy: -33.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -246.835746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.835746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.835746 (E_RNA) where: Base-Base interactions energy: -119.518 where: short stacking energy: -74.437 Base-Backbone interact. energy: -1.357 local terms energy: -125.961240 where: bonds (distance) C4'-P energy: -34.535 bonds (distance) P-C4' energy: -44.850 flat angles C4'-P-C4' energy: -35.109 flat angles P-C4'-P energy: -3.113 tors. eta vs tors. theta energy: -8.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -302.504625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.504625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.504625 (E_RNA) where: Base-Base interactions energy: -146.836 where: short stacking energy: -81.880 Base-Backbone interact. energy: -1.056 local terms energy: -154.612066 where: bonds (distance) C4'-P energy: -46.187 bonds (distance) P-C4' energy: -43.718 flat angles C4'-P-C4' energy: -44.537 flat angles P-C4'-P energy: -23.132 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: 3 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -915.601838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.601838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.601838 (E_RNA) where: Base-Base interactions energy: -644.913 where: short stacking energy: -274.704 Base-Backbone interact. energy: -2.594 local terms energy: -268.094929 where: bonds (distance) C4'-P energy: -47.782 bonds (distance) P-C4' energy: -50.610 flat angles C4'-P-C4' energy: -58.728 flat angles P-C4'-P energy: -37.701 tors. eta vs tors. theta energy: -73.274 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: 2, replica: 9 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -830.778376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.778376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.778376 (E_RNA) where: Base-Base interactions energy: -542.994 where: short stacking energy: -250.851 Base-Backbone interact. energy: -0.159 local terms energy: -287.625276 where: bonds (distance) C4'-P energy: -54.881 bonds (distance) P-C4' energy: -53.564 flat angles C4'-P-C4' energy: -59.655 flat angles P-C4'-P energy: -41.967 tors. eta vs tors. theta energy: -77.559 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: 8 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -838.565225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.565225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.565225 (E_RNA) where: Base-Base interactions energy: -592.571 where: short stacking energy: -254.789 Base-Backbone interact. energy: 0.603 local terms energy: -246.597276 where: bonds (distance) C4'-P energy: -47.289 bonds (distance) P-C4' energy: -36.003 flat angles C4'-P-C4' energy: -52.633 flat angles P-C4'-P energy: -40.576 tors. eta vs tors. theta energy: -70.096 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: 446 Temperature: 1.050000 Total energy: -778.700849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.700849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.700849 (E_RNA) where: Base-Base interactions energy: -530.897 where: short stacking energy: -231.346 Base-Backbone interact. energy: -0.605 local terms energy: -247.199493 where: bonds (distance) C4'-P energy: -46.495 bonds (distance) P-C4' energy: -48.457 flat angles C4'-P-C4' energy: -53.439 flat angles P-C4'-P energy: -36.754 tors. eta vs tors. theta energy: -62.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -705.060100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.060100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.060100 (E_RNA) where: Base-Base interactions energy: -473.027 where: short stacking energy: -211.726 Base-Backbone interact. energy: -0.210 local terms energy: -231.823513 where: bonds (distance) C4'-P energy: -45.643 bonds (distance) P-C4' energy: -40.427 flat angles C4'-P-C4' energy: -54.999 flat angles P-C4'-P energy: -36.280 tors. eta vs tors. theta energy: -54.474 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: 6 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -666.825681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.825681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.825681 (E_RNA) where: Base-Base interactions energy: -446.225 where: short stacking energy: -197.486 Base-Backbone interact. energy: -0.176 local terms energy: -220.424447 where: bonds (distance) C4'-P energy: -41.669 bonds (distance) P-C4' energy: -56.100 flat angles C4'-P-C4' energy: -40.888 flat angles P-C4'-P energy: -30.037 tors. eta vs tors. theta energy: -51.731 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: 1 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -543.085713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.085713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.085713 (E_RNA) where: Base-Base interactions energy: -347.189 where: short stacking energy: -159.551 Base-Backbone interact. energy: -0.370 local terms energy: -195.525910 where: bonds (distance) C4'-P energy: -43.170 bonds (distance) P-C4' energy: -41.438 flat angles C4'-P-C4' energy: -52.430 flat angles P-C4'-P energy: -24.782 tors. eta vs tors. theta energy: -33.707 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: 2 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -545.039245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.039245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.039245 (E_RNA) where: Base-Base interactions energy: -353.627 where: short stacking energy: -164.723 Base-Backbone interact. energy: 2.007 local terms energy: -193.419409 where: bonds (distance) C4'-P energy: -41.383 bonds (distance) P-C4' energy: -36.933 flat angles C4'-P-C4' energy: -46.839 flat angles P-C4'-P energy: -23.502 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: 9, replica: 7 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -318.898328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.898328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.898328 (E_RNA) where: Base-Base interactions energy: -144.792 where: short stacking energy: -85.191 Base-Backbone interact. energy: -0.946 local terms energy: -173.160061 where: bonds (distance) C4'-P energy: -50.406 bonds (distance) P-C4' energy: -47.187 flat angles C4'-P-C4' energy: -37.776 flat angles P-C4'-P energy: -28.759 tors. eta vs tors. theta energy: -9.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -250.724555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.724555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.724555 (E_RNA) where: Base-Base interactions energy: -95.714 where: short stacking energy: -64.331 Base-Backbone interact. energy: 0.879 local terms energy: -155.889737 where: bonds (distance) C4'-P energy: -43.846 bonds (distance) P-C4' energy: -46.945 flat angles C4'-P-C4' energy: -45.322 flat angles P-C4'-P energy: -20.790 tors. eta vs tors. theta energy: 1.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -913.285101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.285101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.285101 (E_RNA) where: Base-Base interactions energy: -629.256 where: short stacking energy: -266.852 Base-Backbone interact. energy: -1.451 local terms energy: -282.578429 where: bonds (distance) C4'-P energy: -55.968 bonds (distance) P-C4' energy: -57.159 flat angles C4'-P-C4' energy: -56.392 flat angles P-C4'-P energy: -34.108 tors. eta vs tors. theta energy: -78.951 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: 9 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -844.890428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.890428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.890428 (E_RNA) where: Base-Base interactions energy: -563.783 where: short stacking energy: -250.532 Base-Backbone interact. energy: -0.686 local terms energy: -280.421620 where: bonds (distance) C4'-P energy: -46.693 bonds (distance) P-C4' energy: -50.821 flat angles C4'-P-C4' energy: -63.317 flat angles P-C4'-P energy: -39.942 tors. eta vs tors. theta energy: -79.649 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: 8 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -852.820933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.820933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.820933 (E_RNA) where: Base-Base interactions energy: -589.278 where: short stacking energy: -257.571 Base-Backbone interact. energy: -0.924 local terms energy: -262.619517 where: bonds (distance) C4'-P energy: -50.667 bonds (distance) P-C4' energy: -49.231 flat angles C4'-P-C4' energy: -54.040 flat angles P-C4'-P energy: -35.980 tors. eta vs tors. theta energy: -72.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -784.299887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.299887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.299887 (E_RNA) where: Base-Base interactions energy: -524.860 where: short stacking energy: -231.760 Base-Backbone interact. energy: -0.255 local terms energy: -259.184519 where: bonds (distance) C4'-P energy: -51.558 bonds (distance) P-C4' energy: -42.628 flat angles C4'-P-C4' energy: -59.811 flat angles P-C4'-P energy: -37.908 tors. eta vs tors. theta energy: -67.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -699.139450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.139450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.139450 (E_RNA) where: Base-Base interactions energy: -456.705 where: short stacking energy: -204.745 Base-Backbone interact. energy: 1.549 local terms energy: -243.983642 where: bonds (distance) C4'-P energy: -43.530 bonds (distance) P-C4' energy: -50.218 flat angles C4'-P-C4' energy: -47.668 flat angles P-C4'-P energy: -36.988 tors. eta vs tors. theta energy: -65.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -660.716946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.716946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.716946 (E_RNA) where: Base-Base interactions energy: -449.249 where: short stacking energy: -190.933 Base-Backbone interact. energy: -1.257 local terms energy: -210.211380 where: bonds (distance) C4'-P energy: -35.794 bonds (distance) P-C4' energy: -44.968 flat angles C4'-P-C4' energy: -48.341 flat angles P-C4'-P energy: -31.033 tors. eta vs tors. theta energy: -50.075 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: 1 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -533.398586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.398586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.398586 (E_RNA) where: Base-Base interactions energy: -324.023 where: short stacking energy: -149.146 Base-Backbone interact. energy: -1.190 local terms energy: -208.185955 where: bonds (distance) C4'-P energy: -41.169 bonds (distance) P-C4' energy: -46.393 flat angles C4'-P-C4' energy: -45.785 flat angles P-C4'-P energy: -33.099 tors. eta vs tors. theta energy: -41.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -532.950329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.950329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.950329 (E_RNA) where: Base-Base interactions energy: -322.348 where: short stacking energy: -158.084 Base-Backbone interact. energy: -2.139 local terms energy: -208.463557 where: bonds (distance) C4'-P energy: -36.651 bonds (distance) P-C4' energy: -44.469 flat angles C4'-P-C4' energy: -49.304 flat angles P-C4'-P energy: -36.644 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: 9, replica: 7 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -317.056458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.056458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.056458 (E_RNA) where: Base-Base interactions energy: -144.406 where: short stacking energy: -97.190 Base-Backbone interact. energy: 2.236 local terms energy: -174.887150 where: bonds (distance) C4'-P energy: -29.772 bonds (distance) P-C4' energy: -51.108 flat angles C4'-P-C4' energy: -42.661 flat angles P-C4'-P energy: -28.740 tors. eta vs tors. theta energy: -22.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -293.586483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.586483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.586483 (E_RNA) where: Base-Base interactions energy: -153.000 where: short stacking energy: -83.155 Base-Backbone interact. energy: -1.823 local terms energy: -138.762986 where: bonds (distance) C4'-P energy: -45.975 bonds (distance) P-C4' energy: -36.790 flat angles C4'-P-C4' energy: -38.427 flat angles P-C4'-P energy: -18.581 tors. eta vs tors. theta energy: 1.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -895.893005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.893005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.893005 (E_RNA) where: Base-Base interactions energy: -612.600 where: short stacking energy: -254.499 Base-Backbone interact. energy: -1.603 local terms energy: -281.690656 where: bonds (distance) C4'-P energy: -57.770 bonds (distance) P-C4' energy: -47.001 flat angles C4'-P-C4' energy: -58.138 flat angles P-C4'-P energy: -42.003 tors. eta vs tors. theta energy: -76.779 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: 9 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -862.102788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.102788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.102788 (E_RNA) where: Base-Base interactions energy: -577.020 where: short stacking energy: -261.324 Base-Backbone interact. energy: -0.150 local terms energy: -284.933315 where: bonds (distance) C4'-P energy: -47.945 bonds (distance) P-C4' energy: -56.736 flat angles C4'-P-C4' energy: -57.696 flat angles P-C4'-P energy: -41.338 tors. eta vs tors. theta energy: -81.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -870.915517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.915517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.915517 (E_RNA) where: Base-Base interactions energy: -600.221 where: short stacking energy: -258.499 Base-Backbone interact. energy: -2.250 local terms energy: -268.444030 where: bonds (distance) C4'-P energy: -45.722 bonds (distance) P-C4' energy: -51.815 flat angles C4'-P-C4' energy: -60.019 flat angles P-C4'-P energy: -39.999 tors. eta vs tors. theta energy: -70.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -790.646065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.646065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.646065 (E_RNA) where: Base-Base interactions energy: -544.663 where: short stacking energy: -226.192 Base-Backbone interact. energy: -1.691 local terms energy: -244.292699 where: bonds (distance) C4'-P energy: -43.324 bonds (distance) P-C4' energy: -44.716 flat angles C4'-P-C4' energy: -50.956 flat angles P-C4'-P energy: -42.183 tors. eta vs tors. theta energy: -63.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -671.777756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.777756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.777756 (E_RNA) where: Base-Base interactions energy: -438.880 where: short stacking energy: -208.934 Base-Backbone interact. energy: -0.603 local terms energy: -232.294975 where: bonds (distance) C4'-P energy: -46.239 bonds (distance) P-C4' energy: -48.986 flat angles C4'-P-C4' energy: -57.684 flat angles P-C4'-P energy: -28.000 tors. eta vs tors. theta energy: -51.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -626.571089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.571089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.571089 (E_RNA) where: Base-Base interactions energy: -405.458 where: short stacking energy: -176.335 Base-Backbone interact. energy: -1.349 local terms energy: -219.763559 where: bonds (distance) C4'-P energy: -45.364 bonds (distance) P-C4' energy: -46.725 flat angles C4'-P-C4' energy: -48.547 flat angles P-C4'-P energy: -37.718 tors. eta vs tors. theta energy: -41.409 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: 7, replica: 2 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -569.082706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.082706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.082706 (E_RNA) where: Base-Base interactions energy: -363.354 where: short stacking energy: -155.071 Base-Backbone interact. energy: -0.926 local terms energy: -204.802700 where: bonds (distance) C4'-P energy: -40.133 bonds (distance) P-C4' energy: -41.543 flat angles C4'-P-C4' energy: -45.590 flat angles P-C4'-P energy: -33.461 tors. eta vs tors. theta energy: -44.076 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: 1 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -502.125035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.125035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.125035 (E_RNA) where: Base-Base interactions energy: -317.231 where: short stacking energy: -137.062 Base-Backbone interact. energy: 0.297 local terms energy: -185.190937 where: bonds (distance) C4'-P energy: -31.009 bonds (distance) P-C4' energy: -54.100 flat angles C4'-P-C4' energy: -46.468 flat angles P-C4'-P energy: -30.660 tors. eta vs tors. theta energy: -22.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -327.018275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.018275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.018275 (E_RNA) where: Base-Base interactions energy: -154.022 where: short stacking energy: -69.427 Base-Backbone interact. energy: -0.376 local terms energy: -172.620259 where: bonds (distance) C4'-P energy: -38.152 bonds (distance) P-C4' energy: -42.066 flat angles C4'-P-C4' energy: -48.548 flat angles P-C4'-P energy: -37.620 tors. eta vs tors. theta energy: -6.235 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: 4 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -211.052819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.052819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.052819 (E_RNA) where: Base-Base interactions energy: -88.447 where: short stacking energy: -74.689 Base-Backbone interact. energy: -1.265 local terms energy: -121.341011 where: bonds (distance) C4'-P energy: -47.852 bonds (distance) P-C4' energy: -32.807 flat angles C4'-P-C4' energy: -25.831 flat angles P-C4'-P energy: -22.035 tors. eta vs tors. theta energy: 7.184 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: 3 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -908.706484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.706484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.706484 (E_RNA) where: Base-Base interactions energy: -636.365 where: short stacking energy: -263.390 Base-Backbone interact. energy: -0.763 local terms energy: -271.578323 where: bonds (distance) C4'-P energy: -49.134 bonds (distance) P-C4' energy: -54.139 flat angles C4'-P-C4' energy: -58.338 flat angles P-C4'-P energy: -32.681 tors. eta vs tors. theta energy: -77.286 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: 449 Temperature: 0.950000 Total energy: -857.053714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.053714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.053714 (E_RNA) where: Base-Base interactions energy: -590.300 where: short stacking energy: -261.859 Base-Backbone interact. energy: -0.116 local terms energy: -266.637328 where: bonds (distance) C4'-P energy: -47.077 bonds (distance) P-C4' energy: -42.565 flat angles C4'-P-C4' energy: -61.920 flat angles P-C4'-P energy: -33.632 tors. eta vs tors. theta energy: -81.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -857.005679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.005679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.005679 (E_RNA) where: Base-Base interactions energy: -589.610 where: short stacking energy: -251.933 Base-Backbone interact. energy: -0.840 local terms energy: -266.555087 where: bonds (distance) C4'-P energy: -41.667 bonds (distance) P-C4' energy: -53.147 flat angles C4'-P-C4' energy: -62.530 flat angles P-C4'-P energy: -30.455 tors. eta vs tors. theta energy: -78.756 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: 10 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -780.275387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.275387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.275387 (E_RNA) where: Base-Base interactions energy: -555.161 where: short stacking energy: -223.503 Base-Backbone interact. energy: -1.409 local terms energy: -223.705717 where: bonds (distance) C4'-P energy: -44.456 bonds (distance) P-C4' energy: -45.938 flat angles C4'-P-C4' energy: -50.208 flat angles P-C4'-P energy: -29.112 tors. eta vs tors. theta energy: -53.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -694.864974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.864974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.864974 (E_RNA) where: Base-Base interactions energy: -465.096 where: short stacking energy: -204.657 Base-Backbone interact. energy: 0.886 local terms energy: -230.655104 where: bonds (distance) C4'-P energy: -39.174 bonds (distance) P-C4' energy: -49.933 flat angles C4'-P-C4' energy: -54.447 flat angles P-C4'-P energy: -33.487 tors. eta vs tors. theta energy: -53.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -649.539223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.539223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.539223 (E_RNA) where: Base-Base interactions energy: -426.886 where: short stacking energy: -187.443 Base-Backbone interact. energy: -0.814 local terms energy: -221.839252 where: bonds (distance) C4'-P energy: -45.752 bonds (distance) P-C4' energy: -42.589 flat angles C4'-P-C4' energy: -52.641 flat angles P-C4'-P energy: -34.746 tors. eta vs tors. theta energy: -46.112 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: 2 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -557.739857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.739857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.739857 (E_RNA) where: Base-Base interactions energy: -351.356 where: short stacking energy: -162.244 Base-Backbone interact. energy: -1.622 local terms energy: -204.761692 where: bonds (distance) C4'-P energy: -51.165 bonds (distance) P-C4' energy: -39.981 flat angles C4'-P-C4' energy: -46.795 flat angles P-C4'-P energy: -27.290 tors. eta vs tors. theta energy: -39.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -499.752468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.752468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.752468 (E_RNA) where: Base-Base interactions energy: -316.623 where: short stacking energy: -128.767 Base-Backbone interact. energy: -0.031 local terms energy: -183.099067 where: bonds (distance) C4'-P energy: -34.567 bonds (distance) P-C4' energy: -38.016 flat angles C4'-P-C4' energy: -47.217 flat angles P-C4'-P energy: -28.972 tors. eta vs tors. theta energy: -34.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -311.804636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.804636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.804636 (E_RNA) where: Base-Base interactions energy: -157.896 where: short stacking energy: -79.740 Base-Backbone interact. energy: -1.366 local terms energy: -152.542758 where: bonds (distance) C4'-P energy: -54.582 bonds (distance) P-C4' energy: -52.060 flat angles C4'-P-C4' energy: -36.433 flat angles P-C4'-P energy: -9.675 tors. eta vs tors. theta energy: 0.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -215.652633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.652633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.652633 (E_RNA) where: Base-Base interactions energy: -76.862 where: short stacking energy: -67.989 Base-Backbone interact. energy: -0.541 local terms energy: -138.249263 where: bonds (distance) C4'-P energy: -38.345 bonds (distance) P-C4' energy: -43.943 flat angles C4'-P-C4' energy: -28.043 flat angles P-C4'-P energy: -28.670 tors. eta vs tors. theta energy: 0.751 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: 3 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -905.802748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.802748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.802748 (E_RNA) where: Base-Base interactions energy: -629.565 where: short stacking energy: -256.503 Base-Backbone interact. energy: -1.120 local terms energy: -275.117464 where: bonds (distance) C4'-P energy: -56.469 bonds (distance) P-C4' energy: -56.108 flat angles C4'-P-C4' energy: -59.482 flat angles P-C4'-P energy: -31.986 tors. eta vs tors. theta energy: -71.072 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: 9 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -850.540723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.540723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.540723 (E_RNA) where: Base-Base interactions energy: -579.731 where: short stacking energy: -245.347 Base-Backbone interact. energy: -0.938 local terms energy: -269.871786 where: bonds (distance) C4'-P energy: -54.588 bonds (distance) P-C4' energy: -50.862 flat angles C4'-P-C4' energy: -45.949 flat angles P-C4'-P energy: -41.433 tors. eta vs tors. theta energy: -77.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -847.071436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.071436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.071436 (E_RNA) where: Base-Base interactions energy: -594.063 where: short stacking energy: -248.593 Base-Backbone interact. energy: 5.675 local terms energy: -258.683834 where: bonds (distance) C4'-P energy: -46.037 bonds (distance) P-C4' energy: -58.444 flat angles C4'-P-C4' energy: -46.972 flat angles P-C4'-P energy: -36.727 tors. eta vs tors. theta energy: -70.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -805.207085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.207085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.207085 (E_RNA) where: Base-Base interactions energy: -543.048 where: short stacking energy: -244.615 Base-Backbone interact. energy: -1.504 local terms energy: -260.655522 where: bonds (distance) C4'-P energy: -47.479 bonds (distance) P-C4' energy: -46.608 flat angles C4'-P-C4' energy: -56.475 flat angles P-C4'-P energy: -41.333 tors. eta vs tors. theta energy: -68.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -634.940009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.940009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.940009 (E_RNA) where: Base-Base interactions energy: -432.460 where: short stacking energy: -190.652 Base-Backbone interact. energy: -0.895 local terms energy: -201.584956 where: bonds (distance) C4'-P energy: -36.307 bonds (distance) P-C4' energy: -46.804 flat angles C4'-P-C4' energy: -49.494 flat angles P-C4'-P energy: -27.024 tors. eta vs tors. theta energy: -41.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -659.939026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.939026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.939026 (E_RNA) where: Base-Base interactions energy: -420.226 where: short stacking energy: -189.155 Base-Backbone interact. energy: -0.369 local terms energy: -239.343819 where: bonds (distance) C4'-P energy: -47.898 bonds (distance) P-C4' energy: -54.390 flat angles C4'-P-C4' energy: -50.728 flat angles P-C4'-P energy: -38.070 tors. eta vs tors. theta energy: -48.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -545.602833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.602833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.602833 (E_RNA) where: Base-Base interactions energy: -344.978 where: short stacking energy: -142.046 Base-Backbone interact. energy: -0.669 local terms energy: -199.956163 where: bonds (distance) C4'-P energy: -41.865 bonds (distance) P-C4' energy: -53.173 flat angles C4'-P-C4' energy: -45.072 flat angles P-C4'-P energy: -25.459 tors. eta vs tors. theta energy: -34.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -553.683607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.683607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.683607 (E_RNA) where: Base-Base interactions energy: -344.662 where: short stacking energy: -156.687 Base-Backbone interact. energy: -1.352 local terms energy: -207.670167 where: bonds (distance) C4'-P energy: -39.662 bonds (distance) P-C4' energy: -50.104 flat angles C4'-P-C4' energy: -42.049 flat angles P-C4'-P energy: -38.697 tors. eta vs tors. theta energy: -37.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -255.683233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.683233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.683233 (E_RNA) where: Base-Base interactions energy: -145.489 where: short stacking energy: -78.238 Base-Backbone interact. energy: 1.167 local terms energy: -111.361436 where: bonds (distance) C4'-P energy: -36.651 bonds (distance) P-C4' energy: -33.937 flat angles C4'-P-C4' energy: -30.583 flat angles P-C4'-P energy: -22.261 tors. eta vs tors. theta energy: 12.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -209.732882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.732882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.732882 (E_RNA) where: Base-Base interactions energy: -76.538 where: short stacking energy: -55.965 Base-Backbone interact. energy: -2.835 local terms energy: -130.360492 where: bonds (distance) C4'-P energy: -44.931 bonds (distance) P-C4' energy: -47.144 flat angles C4'-P-C4' energy: -33.209 flat angles P-C4'-P energy: -13.539 tors. eta vs tors. theta energy: 8.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -899.051785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.051785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.051785 (E_RNA) where: Base-Base interactions energy: -623.779 where: short stacking energy: -254.934 Base-Backbone interact. energy: -1.051 local terms energy: -274.221617 where: bonds (distance) C4'-P energy: -47.062 bonds (distance) P-C4' energy: -54.400 flat angles C4'-P-C4' energy: -63.955 flat angles P-C4'-P energy: -39.043 tors. eta vs tors. theta energy: -69.762 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: 8 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -856.261435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.261435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.261435 (E_RNA) where: Base-Base interactions energy: -581.421 where: short stacking energy: -245.941 Base-Backbone interact. energy: -0.812 local terms energy: -274.028624 where: bonds (distance) C4'-P energy: -49.596 bonds (distance) P-C4' energy: -52.935 flat angles C4'-P-C4' energy: -58.666 flat angles P-C4'-P energy: -36.505 tors. eta vs tors. theta energy: -76.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -839.184971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.184971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.184971 (E_RNA) where: Base-Base interactions energy: -549.824 where: short stacking energy: -243.566 Base-Backbone interact. energy: -1.067 local terms energy: -288.293321 where: bonds (distance) C4'-P energy: -55.005 bonds (distance) P-C4' energy: -56.578 flat angles C4'-P-C4' energy: -59.809 flat angles P-C4'-P energy: -38.547 tors. eta vs tors. theta energy: -78.353 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: 4, replica: 10 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -776.501443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.501443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.501443 (E_RNA) where: Base-Base interactions energy: -531.538 where: short stacking energy: -226.037 Base-Backbone interact. energy: -0.127 local terms energy: -244.836502 where: bonds (distance) C4'-P energy: -44.398 bonds (distance) P-C4' energy: -52.084 flat angles C4'-P-C4' energy: -53.850 flat angles P-C4'-P energy: -37.951 tors. eta vs tors. theta energy: -56.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -668.146767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.146767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.146767 (E_RNA) where: Base-Base interactions energy: -432.655 where: short stacking energy: -194.533 Base-Backbone interact. energy: 0.396 local terms energy: -235.887290 where: bonds (distance) C4'-P energy: -47.861 bonds (distance) P-C4' energy: -54.538 flat angles C4'-P-C4' energy: -47.183 flat angles P-C4'-P energy: -37.816 tors. eta vs tors. theta energy: -48.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -689.842753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.842753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.842753 (E_RNA) where: Base-Base interactions energy: -455.404 where: short stacking energy: -191.332 Base-Backbone interact. energy: -0.684 local terms energy: -233.755041 where: bonds (distance) C4'-P energy: -48.113 bonds (distance) P-C4' energy: -50.028 flat angles C4'-P-C4' energy: -44.304 flat angles P-C4'-P energy: -36.385 tors. eta vs tors. theta energy: -54.924 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: 7, replica: 1 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -546.667507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.667507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.667507 (E_RNA) where: Base-Base interactions energy: -352.794 where: short stacking energy: -149.135 Base-Backbone interact. energy: 1.889 local terms energy: -195.762531 where: bonds (distance) C4'-P energy: -31.052 bonds (distance) P-C4' energy: -51.152 flat angles C4'-P-C4' energy: -43.460 flat angles P-C4'-P energy: -30.842 tors. eta vs tors. theta energy: -39.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -531.742541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.742541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.742541 (E_RNA) where: Base-Base interactions energy: -330.065 where: short stacking energy: -153.764 Base-Backbone interact. energy: 0.040 local terms energy: -201.717722 where: bonds (distance) C4'-P energy: -43.945 bonds (distance) P-C4' energy: -41.895 flat angles C4'-P-C4' energy: -47.252 flat angles P-C4'-P energy: -36.803 tors. eta vs tors. theta energy: -31.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -244.888699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.888699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.888699 (E_RNA) where: Base-Base interactions energy: -91.774 where: short stacking energy: -76.722 Base-Backbone interact. energy: -0.097 local terms energy: -153.016945 where: bonds (distance) C4'-P energy: -44.257 bonds (distance) P-C4' energy: -40.929 flat angles C4'-P-C4' energy: -48.941 flat angles P-C4'-P energy: -23.182 tors. eta vs tors. theta energy: 4.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -217.016680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.016680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.016680 (E_RNA) where: Base-Base interactions energy: -72.573 where: short stacking energy: -71.242 Base-Backbone interact. energy: -1.009 local terms energy: -143.434508 where: bonds (distance) C4'-P energy: -41.882 bonds (distance) P-C4' energy: -45.455 flat angles C4'-P-C4' energy: -36.463 flat angles P-C4'-P energy: -23.798 tors. eta vs tors. theta energy: 4.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -913.519013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.519013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.519013 (E_RNA) where: Base-Base interactions energy: -627.632 where: short stacking energy: -258.136 Base-Backbone interact. energy: -1.278 local terms energy: -284.608601 where: bonds (distance) C4'-P energy: -47.578 bonds (distance) P-C4' energy: -56.011 flat angles C4'-P-C4' energy: -63.699 flat angles P-C4'-P energy: -39.601 tors. eta vs tors. theta energy: -77.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -874.830376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.830376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.830376 (E_RNA) where: Base-Base interactions energy: -591.915 where: short stacking energy: -252.065 Base-Backbone interact. energy: -0.683 local terms energy: -282.232629 where: bonds (distance) C4'-P energy: -56.202 bonds (distance) P-C4' energy: -54.926 flat angles C4'-P-C4' energy: -59.369 flat angles P-C4'-P energy: -37.658 tors. eta vs tors. theta energy: -74.078 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: 9 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -841.857727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.857727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.857727 (E_RNA) where: Base-Base interactions energy: -578.251 where: short stacking energy: -258.143 Base-Backbone interact. energy: 1.524 local terms energy: -265.130541 where: bonds (distance) C4'-P energy: -42.524 bonds (distance) P-C4' energy: -47.361 flat angles C4'-P-C4' energy: -54.939 flat angles P-C4'-P energy: -38.843 tors. eta vs tors. theta energy: -81.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -790.938219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.938219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.938219 (E_RNA) where: Base-Base interactions energy: -524.451 where: short stacking energy: -232.394 Base-Backbone interact. energy: -0.433 local terms energy: -266.054388 where: bonds (distance) C4'-P energy: -43.788 bonds (distance) P-C4' energy: -55.477 flat angles C4'-P-C4' energy: -54.327 flat angles P-C4'-P energy: -39.193 tors. eta vs tors. theta energy: -73.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -671.682744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.682744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.682744 (E_RNA) where: Base-Base interactions energy: -454.895 where: short stacking energy: -189.260 Base-Backbone interact. energy: 0.695 local terms energy: -217.482135 where: bonds (distance) C4'-P energy: -44.119 bonds (distance) P-C4' energy: -47.061 flat angles C4'-P-C4' energy: -47.791 flat angles P-C4'-P energy: -25.453 tors. eta vs tors. theta energy: -53.059 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: 452 Temperature: 1.150000 Total energy: -643.651286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.651286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.651286 (E_RNA) where: Base-Base interactions energy: -430.538 where: short stacking energy: -186.786 Base-Backbone interact. energy: -2.389 local terms energy: -210.724079 where: bonds (distance) C4'-P energy: -46.805 bonds (distance) P-C4' energy: -47.273 flat angles C4'-P-C4' energy: -43.816 flat angles P-C4'-P energy: -28.447 tors. eta vs tors. theta energy: -44.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -528.365929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.365929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.365929 (E_RNA) where: Base-Base interactions energy: -326.218 where: short stacking energy: -157.386 Base-Backbone interact. energy: 0.995 local terms energy: -203.142817 where: bonds (distance) C4'-P energy: -50.135 bonds (distance) P-C4' energy: -45.773 flat angles C4'-P-C4' energy: -44.301 flat angles P-C4'-P energy: -26.922 tors. eta vs tors. theta energy: -36.013 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: 8, replica: 1 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -518.697675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.697675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.697675 (E_RNA) where: Base-Base interactions energy: -331.711 where: short stacking energy: -142.101 Base-Backbone interact. energy: -1.157 local terms energy: -185.829202 where: bonds (distance) C4'-P energy: -38.587 bonds (distance) P-C4' energy: -40.055 flat angles C4'-P-C4' energy: -55.108 flat angles P-C4'-P energy: -26.973 tors. eta vs tors. theta energy: -25.107 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: 4 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -230.983831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.983831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.983831 (E_RNA) where: Base-Base interactions energy: -91.857 where: short stacking energy: -78.076 Base-Backbone interact. energy: -0.964 local terms energy: -138.163338 where: bonds (distance) C4'-P energy: -35.938 bonds (distance) P-C4' energy: -49.084 flat angles C4'-P-C4' energy: -36.710 flat angles P-C4'-P energy: -17.059 tors. eta vs tors. theta energy: 0.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -221.922358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.922358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.922358 (E_RNA) where: Base-Base interactions energy: -80.136 where: short stacking energy: -64.694 Base-Backbone interact. energy: -1.898 local terms energy: -139.887933 where: bonds (distance) C4'-P energy: -43.137 bonds (distance) P-C4' energy: -46.504 flat angles C4'-P-C4' energy: -36.398 flat angles P-C4'-P energy: -20.242 tors. eta vs tors. theta energy: 6.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -896.008027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.008027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.008027 (E_RNA) where: Base-Base interactions energy: -633.902 where: short stacking energy: -263.831 Base-Backbone interact. energy: -1.897 local terms energy: -260.209334 where: bonds (distance) C4'-P energy: -44.141 bonds (distance) P-C4' energy: -51.755 flat angles C4'-P-C4' energy: -50.902 flat angles P-C4'-P energy: -42.014 tors. eta vs tors. theta energy: -71.398 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: 2, replica: 9 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -850.591951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.591951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.591951 (E_RNA) where: Base-Base interactions energy: -578.867 where: short stacking energy: -258.868 Base-Backbone interact. energy: -1.173 local terms energy: -270.552306 where: bonds (distance) C4'-P energy: -46.990 bonds (distance) P-C4' energy: -49.048 flat angles C4'-P-C4' energy: -59.795 flat angles P-C4'-P energy: -41.255 tors. eta vs tors. theta energy: -73.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -850.588381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.588381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.588381 (E_RNA) where: Base-Base interactions energy: -592.087 where: short stacking energy: -258.430 Base-Backbone interact. energy: -0.728 local terms energy: -257.773269 where: bonds (distance) C4'-P energy: -45.889 bonds (distance) P-C4' energy: -46.167 flat angles C4'-P-C4' energy: -59.919 flat angles P-C4'-P energy: -34.071 tors. eta vs tors. theta energy: -71.728 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: 10 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -786.552344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.552344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.552344 (E_RNA) where: Base-Base interactions energy: -550.707 where: short stacking energy: -242.867 Base-Backbone interact. energy: 0.765 local terms energy: -236.609841 where: bonds (distance) C4'-P energy: -40.339 bonds (distance) P-C4' energy: -47.792 flat angles C4'-P-C4' energy: -52.506 flat angles P-C4'-P energy: -37.148 tors. eta vs tors. theta energy: -58.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -704.804944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.804944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.804944 (E_RNA) where: Base-Base interactions energy: -462.742 where: short stacking energy: -209.873 Base-Backbone interact. energy: -1.154 local terms energy: -240.909461 where: bonds (distance) C4'-P energy: -42.455 bonds (distance) P-C4' energy: -48.349 flat angles C4'-P-C4' energy: -51.211 flat angles P-C4'-P energy: -39.727 tors. eta vs tors. theta energy: -59.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -640.040914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.040914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.040914 (E_RNA) where: Base-Base interactions energy: -431.706 where: short stacking energy: -187.011 Base-Backbone interact. energy: -1.666 local terms energy: -206.668438 where: bonds (distance) C4'-P energy: -38.736 bonds (distance) P-C4' energy: -45.931 flat angles C4'-P-C4' energy: -47.856 flat angles P-C4'-P energy: -28.401 tors. eta vs tors. theta energy: -45.745 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: 2 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -559.468605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.468605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.468605 (E_RNA) where: Base-Base interactions energy: -347.214 where: short stacking energy: -159.744 Base-Backbone interact. energy: 1.146 local terms energy: -213.400836 where: bonds (distance) C4'-P energy: -48.136 bonds (distance) P-C4' energy: -41.822 flat angles C4'-P-C4' energy: -49.944 flat angles P-C4'-P energy: -37.849 tors. eta vs tors. theta energy: -35.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -557.554742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.554742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.554742 (E_RNA) where: Base-Base interactions energy: -345.389 where: short stacking energy: -158.226 Base-Backbone interact. energy: -0.279 local terms energy: -211.886946 where: bonds (distance) C4'-P energy: -46.746 bonds (distance) P-C4' energy: -44.524 flat angles C4'-P-C4' energy: -46.006 flat angles P-C4'-P energy: -38.502 tors. eta vs tors. theta energy: -36.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -245.979520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.979520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.979520 (E_RNA) where: Base-Base interactions energy: -101.871 where: short stacking energy: -83.713 Base-Backbone interact. energy: 0.041 local terms energy: -144.148913 where: bonds (distance) C4'-P energy: -38.932 bonds (distance) P-C4' energy: -48.503 flat angles C4'-P-C4' energy: -45.035 flat angles P-C4'-P energy: -11.155 tors. eta vs tors. theta energy: -0.523 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: 7 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -228.099946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.099946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.099946 (E_RNA) where: Base-Base interactions energy: -80.802 where: short stacking energy: -54.225 Base-Backbone interact. energy: -1.272 local terms energy: -146.026013 where: bonds (distance) C4'-P energy: -48.463 bonds (distance) P-C4' energy: -47.932 flat angles C4'-P-C4' energy: -33.807 flat angles P-C4'-P energy: -18.173 tors. eta vs tors. theta energy: 2.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -900.931694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.931694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.931694 (E_RNA) where: Base-Base interactions energy: -624.017 where: short stacking energy: -270.482 Base-Backbone interact. energy: -1.590 local terms energy: -275.325389 where: bonds (distance) C4'-P energy: -51.900 bonds (distance) P-C4' energy: -52.132 flat angles C4'-P-C4' energy: -58.935 flat angles P-C4'-P energy: -38.717 tors. eta vs tors. theta energy: -73.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -861.274019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.274019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.274019 (E_RNA) where: Base-Base interactions energy: -573.934 where: short stacking energy: -257.284 Base-Backbone interact. energy: -0.724 local terms energy: -286.616159 where: bonds (distance) C4'-P energy: -54.382 bonds (distance) P-C4' energy: -54.139 flat angles C4'-P-C4' energy: -58.184 flat angles P-C4'-P energy: -37.003 tors. eta vs tors. theta energy: -82.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -824.982585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.982585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.982585 (E_RNA) where: Base-Base interactions energy: -582.023 where: short stacking energy: -234.802 Base-Backbone interact. energy: -1.651 local terms energy: -241.308023 where: bonds (distance) C4'-P energy: -45.585 bonds (distance) P-C4' energy: -43.692 flat angles C4'-P-C4' energy: -57.320 flat angles P-C4'-P energy: -28.990 tors. eta vs tors. theta energy: -65.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -796.778566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.778566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.778566 (E_RNA) where: Base-Base interactions energy: -538.690 where: short stacking energy: -233.674 Base-Backbone interact. energy: -1.295 local terms energy: -256.793115 where: bonds (distance) C4'-P energy: -44.642 bonds (distance) P-C4' energy: -43.024 flat angles C4'-P-C4' energy: -58.418 flat angles P-C4'-P energy: -40.411 tors. eta vs tors. theta energy: -70.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -718.136992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.136992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.136992 (E_RNA) where: Base-Base interactions energy: -463.395 where: short stacking energy: -207.774 Base-Backbone interact. energy: -1.352 local terms energy: -253.389360 where: bonds (distance) C4'-P energy: -44.326 bonds (distance) P-C4' energy: -52.966 flat angles C4'-P-C4' energy: -49.723 flat angles P-C4'-P energy: -38.586 tors. eta vs tors. theta energy: -67.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -643.537670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.537670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.537670 (E_RNA) where: Base-Base interactions energy: -414.651 where: short stacking energy: -195.119 Base-Backbone interact. energy: 0.242 local terms energy: -229.128683 where: bonds (distance) C4'-P energy: -45.956 bonds (distance) P-C4' energy: -51.851 flat angles C4'-P-C4' energy: -51.072 flat angles P-C4'-P energy: -27.853 tors. eta vs tors. theta energy: -52.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -514.010266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.010266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.010266 (E_RNA) where: Base-Base interactions energy: -330.853 where: short stacking energy: -148.530 Base-Backbone interact. energy: -0.731 local terms energy: -182.426115 where: bonds (distance) C4'-P energy: -35.575 bonds (distance) P-C4' energy: -37.914 flat angles C4'-P-C4' energy: -44.197 flat angles P-C4'-P energy: -34.914 tors. eta vs tors. theta energy: -29.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -555.328877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.328877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.328877 (E_RNA) where: Base-Base interactions energy: -343.850 where: short stacking energy: -141.199 Base-Backbone interact. energy: -1.018 local terms energy: -210.461503 where: bonds (distance) C4'-P energy: -49.487 bonds (distance) P-C4' energy: -49.422 flat angles C4'-P-C4' energy: -51.180 flat angles P-C4'-P energy: -24.763 tors. eta vs tors. theta energy: -35.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -249.854839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.854839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.854839 (E_RNA) where: Base-Base interactions energy: -83.776 where: short stacking energy: -74.522 Base-Backbone interact. energy: -0.833 local terms energy: -165.246452 where: bonds (distance) C4'-P energy: -44.011 bonds (distance) P-C4' energy: -46.987 flat angles C4'-P-C4' energy: -40.210 flat angles P-C4'-P energy: -29.802 tors. eta vs tors. theta energy: -4.236 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: 10, replica: 4 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -252.031007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.031007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.031007 (E_RNA) where: Base-Base interactions energy: -106.201 where: short stacking energy: -66.324 Base-Backbone interact. energy: 7.954 local terms energy: -153.784846 where: bonds (distance) C4'-P energy: -35.899 bonds (distance) P-C4' energy: -51.375 flat angles C4'-P-C4' energy: -46.669 flat angles P-C4'-P energy: -26.395 tors. eta vs tors. theta energy: 6.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -900.663715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.663715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.663715 (E_RNA) where: Base-Base interactions energy: -635.305 where: short stacking energy: -269.860 Base-Backbone interact. energy: -1.491 local terms energy: -263.867970 where: bonds (distance) C4'-P energy: -47.775 bonds (distance) P-C4' energy: -55.207 flat angles C4'-P-C4' energy: -51.283 flat angles P-C4'-P energy: -36.780 tors. eta vs tors. theta energy: -72.823 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: 2, replica: 8 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -861.851775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.851775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.851775 (E_RNA) where: Base-Base interactions energy: -591.201 where: short stacking energy: -251.769 Base-Backbone interact. energy: -1.251 local terms energy: -269.399519 where: bonds (distance) C4'-P energy: -52.342 bonds (distance) P-C4' energy: -50.873 flat angles C4'-P-C4' energy: -60.548 flat angles P-C4'-P energy: -34.933 tors. eta vs tors. theta energy: -70.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -852.791032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.791032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.791032 (E_RNA) where: Base-Base interactions energy: -581.358 where: short stacking energy: -270.558 Base-Backbone interact. energy: -0.617 local terms energy: -270.815550 where: bonds (distance) C4'-P energy: -45.828 bonds (distance) P-C4' energy: -54.626 flat angles C4'-P-C4' energy: -57.780 flat angles P-C4'-P energy: -31.712 tors. eta vs tors. theta energy: -80.869 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: 10 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -788.863137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.863137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.863137 (E_RNA) where: Base-Base interactions energy: -533.170 where: short stacking energy: -226.010 Base-Backbone interact. energy: -0.490 local terms energy: -255.202442 where: bonds (distance) C4'-P energy: -56.445 bonds (distance) P-C4' energy: -46.039 flat angles C4'-P-C4' energy: -55.719 flat angles P-C4'-P energy: -32.224 tors. eta vs tors. theta energy: -64.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -713.863320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.863320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.863320 (E_RNA) where: Base-Base interactions energy: -490.150 where: short stacking energy: -213.802 Base-Backbone interact. energy: 0.844 local terms energy: -224.557420 where: bonds (distance) C4'-P energy: -49.817 bonds (distance) P-C4' energy: -41.291 flat angles C4'-P-C4' energy: -36.699 flat angles P-C4'-P energy: -34.299 tors. eta vs tors. theta energy: -62.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -645.824093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.824093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.824093 (E_RNA) where: Base-Base interactions energy: -418.470 where: short stacking energy: -176.697 Base-Backbone interact. energy: -1.473 local terms energy: -225.880997 where: bonds (distance) C4'-P energy: -38.015 bonds (distance) P-C4' energy: -38.957 flat angles C4'-P-C4' energy: -57.179 flat angles P-C4'-P energy: -32.352 tors. eta vs tors. theta energy: -59.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -521.191484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.191484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.191484 (E_RNA) where: Base-Base interactions energy: -338.738 where: short stacking energy: -160.678 Base-Backbone interact. energy: -0.052 local terms energy: -182.400879 where: bonds (distance) C4'-P energy: -31.722 bonds (distance) P-C4' energy: -39.281 flat angles C4'-P-C4' energy: -50.238 flat angles P-C4'-P energy: -32.519 tors. eta vs tors. theta energy: -28.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -520.111949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.111949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.111949 (E_RNA) where: Base-Base interactions energy: -327.330 where: short stacking energy: -149.481 Base-Backbone interact. energy: -0.361 local terms energy: -192.420117 where: bonds (distance) C4'-P energy: -47.577 bonds (distance) P-C4' energy: -40.132 flat angles C4'-P-C4' energy: -43.582 flat angles P-C4'-P energy: -28.430 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: 9, replica: 7 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -229.631290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.631290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.631290 (E_RNA) where: Base-Base interactions energy: -82.570 where: short stacking energy: -71.590 Base-Backbone interact. energy: 0.866 local terms energy: -147.927166 where: bonds (distance) C4'-P energy: -43.080 bonds (distance) P-C4' energy: -44.988 flat angles C4'-P-C4' energy: -35.435 flat angles P-C4'-P energy: -24.394 tors. eta vs tors. theta energy: -0.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -255.888612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.888612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.888612 (E_RNA) where: Base-Base interactions energy: -95.418 where: short stacking energy: -49.405 Base-Backbone interact. energy: 0.813 local terms energy: -161.284504 where: bonds (distance) C4'-P energy: -51.062 bonds (distance) P-C4' energy: -51.980 flat angles C4'-P-C4' energy: -37.139 flat angles P-C4'-P energy: -31.734 tors. eta vs tors. theta energy: 10.630 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: 1, replica: 3 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -905.922884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.922884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.922884 (E_RNA) where: Base-Base interactions energy: -632.402 where: short stacking energy: -263.868 Base-Backbone interact. energy: -0.892 local terms energy: -272.629075 where: bonds (distance) C4'-P energy: -47.501 bonds (distance) P-C4' energy: -53.349 flat angles C4'-P-C4' energy: -52.102 flat angles P-C4'-P energy: -39.920 tors. eta vs tors. theta energy: -79.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -854.031220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.031220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.031220 (E_RNA) where: Base-Base interactions energy: -588.583 where: short stacking energy: -244.846 Base-Backbone interact. energy: -1.597 local terms energy: -263.851118 where: bonds (distance) C4'-P energy: -53.421 bonds (distance) P-C4' energy: -53.326 flat angles C4'-P-C4' energy: -49.247 flat angles P-C4'-P energy: -39.389 tors. eta vs tors. theta energy: -68.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -843.439721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.439721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.439721 (E_RNA) where: Base-Base interactions energy: -573.293 where: short stacking energy: -246.734 Base-Backbone interact. energy: -2.192 local terms energy: -267.954906 where: bonds (distance) C4'-P energy: -51.683 bonds (distance) P-C4' energy: -49.769 flat angles C4'-P-C4' energy: -61.380 flat angles P-C4'-P energy: -31.137 tors. eta vs tors. theta energy: -73.986 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: 10 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -800.103571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.103571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.103571 (E_RNA) where: Base-Base interactions energy: -540.613 where: short stacking energy: -234.533 Base-Backbone interact. energy: -0.564 local terms energy: -258.926055 where: bonds (distance) C4'-P energy: -51.184 bonds (distance) P-C4' energy: -60.011 flat angles C4'-P-C4' energy: -51.837 flat angles P-C4'-P energy: -28.510 tors. eta vs tors. theta energy: -67.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -698.210049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.210049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.210049 (E_RNA) where: Base-Base interactions energy: -461.738 where: short stacking energy: -219.283 Base-Backbone interact. energy: -0.397 local terms energy: -236.075099 where: bonds (distance) C4'-P energy: -45.488 bonds (distance) P-C4' energy: -40.463 flat angles C4'-P-C4' energy: -59.864 flat angles P-C4'-P energy: -34.109 tors. eta vs tors. theta energy: -56.151 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: 6 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -597.442026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.442026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.442026 (E_RNA) where: Base-Base interactions energy: -386.202 where: short stacking energy: -166.810 Base-Backbone interact. energy: -0.603 local terms energy: -210.637403 where: bonds (distance) C4'-P energy: -48.409 bonds (distance) P-C4' energy: -55.290 flat angles C4'-P-C4' energy: -49.190 flat angles P-C4'-P energy: -18.147 tors. eta vs tors. theta energy: -39.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -505.834884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.834884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.834884 (E_RNA) where: Base-Base interactions energy: -292.259 where: short stacking energy: -142.494 Base-Backbone interact. energy: 0.107 local terms energy: -213.682332 where: bonds (distance) C4'-P energy: -47.271 bonds (distance) P-C4' energy: -53.276 flat angles C4'-P-C4' energy: -47.306 flat angles P-C4'-P energy: -30.946 tors. eta vs tors. theta energy: -34.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -507.530099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.530099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.530099 (E_RNA) where: Base-Base interactions energy: -307.376 where: short stacking energy: -135.408 Base-Backbone interact. energy: -0.414 local terms energy: -199.739776 where: bonds (distance) C4'-P energy: -46.920 bonds (distance) P-C4' energy: -46.146 flat angles C4'-P-C4' energy: -41.088 flat angles P-C4'-P energy: -34.768 tors. eta vs tors. theta energy: -30.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -244.237057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.237057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.237057 (E_RNA) where: Base-Base interactions energy: -88.784 where: short stacking energy: -85.145 Base-Backbone interact. energy: 0.034 local terms energy: -155.486747 where: bonds (distance) C4'-P energy: -34.590 bonds (distance) P-C4' energy: -51.816 flat angles C4'-P-C4' energy: -42.386 flat angles P-C4'-P energy: -13.767 tors. eta vs tors. theta energy: -12.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -227.967905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.967905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.967905 (E_RNA) where: Base-Base interactions energy: -89.024 where: short stacking energy: -67.096 Base-Backbone interact. energy: 4.631 local terms energy: -143.574807 where: bonds (distance) C4'-P energy: -46.165 bonds (distance) P-C4' energy: -47.153 flat angles C4'-P-C4' energy: -37.334 flat angles P-C4'-P energy: -21.493 tors. eta vs tors. theta energy: 8.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -921.194283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.194283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.194283 (E_RNA) where: Base-Base interactions energy: -646.810 where: short stacking energy: -269.718 Base-Backbone interact. energy: -0.181 local terms energy: -274.203493 where: bonds (distance) C4'-P energy: -51.614 bonds (distance) P-C4' energy: -54.405 flat angles C4'-P-C4' energy: -53.621 flat angles P-C4'-P energy: -35.391 tors. eta vs tors. theta energy: -79.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -863.507245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.507245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.507245 (E_RNA) where: Base-Base interactions energy: -582.637 where: short stacking energy: -266.854 Base-Backbone interact. energy: -1.639 local terms energy: -279.231192 where: bonds (distance) C4'-P energy: -51.105 bonds (distance) P-C4' energy: -49.200 flat angles C4'-P-C4' energy: -62.390 flat angles P-C4'-P energy: -39.172 tors. eta vs tors. theta energy: -77.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -849.238312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.238312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.238312 (E_RNA) where: Base-Base interactions energy: -578.059 where: short stacking energy: -246.712 Base-Backbone interact. energy: -0.523 local terms energy: -270.656508 where: bonds (distance) C4'-P energy: -48.936 bonds (distance) P-C4' energy: -54.398 flat angles C4'-P-C4' energy: -59.898 flat angles P-C4'-P energy: -34.522 tors. eta vs tors. theta energy: -72.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -805.486545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.486545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.486545 (E_RNA) where: Base-Base interactions energy: -554.166 where: short stacking energy: -240.142 Base-Backbone interact. energy: -0.719 local terms energy: -250.601298 where: bonds (distance) C4'-P energy: -45.143 bonds (distance) P-C4' energy: -46.325 flat angles C4'-P-C4' energy: -45.123 flat angles P-C4'-P energy: -37.991 tors. eta vs tors. theta energy: -76.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -735.122609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.122609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.122609 (E_RNA) where: Base-Base interactions energy: -484.759 where: short stacking energy: -221.334 Base-Backbone interact. energy: -0.376 local terms energy: -249.987667 where: bonds (distance) C4'-P energy: -44.799 bonds (distance) P-C4' energy: -45.743 flat angles C4'-P-C4' energy: -56.888 flat angles P-C4'-P energy: -36.260 tors. eta vs tors. theta energy: -66.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -625.347998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.347998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.347998 (E_RNA) where: Base-Base interactions energy: -413.801 where: short stacking energy: -192.500 Base-Backbone interact. energy: 0.330 local terms energy: -211.877632 where: bonds (distance) C4'-P energy: -33.352 bonds (distance) P-C4' energy: -46.808 flat angles C4'-P-C4' energy: -44.440 flat angles P-C4'-P energy: -29.814 tors. eta vs tors. theta energy: -57.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -530.243024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.243024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.243024 (E_RNA) where: Base-Base interactions energy: -342.911 where: short stacking energy: -138.906 Base-Backbone interact. energy: -1.328 local terms energy: -186.004168 where: bonds (distance) C4'-P energy: -44.547 bonds (distance) P-C4' energy: -50.139 flat angles C4'-P-C4' energy: -40.201 flat angles P-C4'-P energy: -21.199 tors. eta vs tors. theta energy: -29.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -520.242028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.242028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.242028 (E_RNA) where: Base-Base interactions energy: -316.704 where: short stacking energy: -150.883 Base-Backbone interact. energy: -0.362 local terms energy: -203.176155 where: bonds (distance) C4'-P energy: -42.853 bonds (distance) P-C4' energy: -38.137 flat angles C4'-P-C4' energy: -49.290 flat angles P-C4'-P energy: -33.529 tors. eta vs tors. theta energy: -39.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -247.253726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.253726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.253726 (E_RNA) where: Base-Base interactions energy: -108.358 where: short stacking energy: -90.055 Base-Backbone interact. energy: -0.736 local terms energy: -138.160010 where: bonds (distance) C4'-P energy: -38.046 bonds (distance) P-C4' energy: -37.264 flat angles C4'-P-C4' energy: -35.614 flat angles P-C4'-P energy: -27.356 tors. eta vs tors. theta energy: 0.120 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: 7 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -217.747125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.747125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.747125 (E_RNA) where: Base-Base interactions energy: -82.276 where: short stacking energy: -70.006 Base-Backbone interact. energy: -1.876 local terms energy: -133.594990 where: bonds (distance) C4'-P energy: -39.915 bonds (distance) P-C4' energy: -43.271 flat angles C4'-P-C4' energy: -27.417 flat angles P-C4'-P energy: -16.151 tors. eta vs tors. theta energy: -6.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -896.583310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.583310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.583310 (E_RNA) where: Base-Base interactions energy: -626.156 where: short stacking energy: -260.927 Base-Backbone interact. energy: -1.211 local terms energy: -269.216940 where: bonds (distance) C4'-P energy: -51.907 bonds (distance) P-C4' energy: -50.322 flat angles C4'-P-C4' energy: -51.911 flat angles P-C4'-P energy: -38.726 tors. eta vs tors. theta energy: -76.351 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: 9 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -862.492092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.492092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.492092 (E_RNA) where: Base-Base interactions energy: -587.594 where: short stacking energy: -257.923 Base-Backbone interact. energy: -0.017 local terms energy: -274.880920 where: bonds (distance) C4'-P energy: -55.852 bonds (distance) P-C4' energy: -49.165 flat angles C4'-P-C4' energy: -54.555 flat angles P-C4'-P energy: -42.284 tors. eta vs tors. theta energy: -73.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -850.168412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.168412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.168412 (E_RNA) where: Base-Base interactions energy: -600.367 where: short stacking energy: -260.554 Base-Backbone interact. energy: -0.730 local terms energy: -249.071268 where: bonds (distance) C4'-P energy: -48.011 bonds (distance) P-C4' energy: -39.532 flat angles C4'-P-C4' energy: -50.344 flat angles P-C4'-P energy: -40.503 tors. eta vs tors. theta energy: -70.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -794.685256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.685256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.685256 (E_RNA) where: Base-Base interactions energy: -557.045 where: short stacking energy: -253.752 Base-Backbone interact. energy: -0.248 local terms energy: -237.392464 where: bonds (distance) C4'-P energy: -35.895 bonds (distance) P-C4' energy: -48.774 flat angles C4'-P-C4' energy: -51.194 flat angles P-C4'-P energy: -31.665 tors. eta vs tors. theta energy: -69.865 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: 5, replica: 5 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -746.973299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.973299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.973299 (E_RNA) where: Base-Base interactions energy: -493.294 where: short stacking energy: -230.519 Base-Backbone interact. energy: -0.439 local terms energy: -253.239681 where: bonds (distance) C4'-P energy: -41.533 bonds (distance) P-C4' energy: -51.880 flat angles C4'-P-C4' energy: -52.385 flat angles P-C4'-P energy: -40.963 tors. eta vs tors. theta energy: -66.478 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: 6 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -655.283341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.283341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.283341 (E_RNA) where: Base-Base interactions energy: -433.167 where: short stacking energy: -189.057 Base-Backbone interact. energy: -0.632 local terms energy: -221.484364 where: bonds (distance) C4'-P energy: -45.630 bonds (distance) P-C4' energy: -51.468 flat angles C4'-P-C4' energy: -44.748 flat angles P-C4'-P energy: -30.074 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: 7, replica: 1 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -557.674695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.674695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.674695 (E_RNA) where: Base-Base interactions energy: -352.845 where: short stacking energy: -168.278 Base-Backbone interact. energy: 0.469 local terms energy: -205.298964 where: bonds (distance) C4'-P energy: -48.965 bonds (distance) P-C4' energy: -43.240 flat angles C4'-P-C4' energy: -51.560 flat angles P-C4'-P energy: -19.866 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: 8, replica: 2 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -504.091277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.091277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.091277 (E_RNA) where: Base-Base interactions energy: -319.931 where: short stacking energy: -151.223 Base-Backbone interact. energy: 0.106 local terms energy: -184.265413 where: bonds (distance) C4'-P energy: -44.870 bonds (distance) P-C4' energy: -38.541 flat angles C4'-P-C4' energy: -44.180 flat angles P-C4'-P energy: -19.214 tors. eta vs tors. theta energy: -37.461 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: 458 Temperature: 1.300000 Total energy: -238.147736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.147736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.147736 (E_RNA) where: Base-Base interactions energy: -97.316 where: short stacking energy: -75.958 Base-Backbone interact. energy: -0.551 local terms energy: -140.280065 where: bonds (distance) C4'-P energy: -35.569 bonds (distance) P-C4' energy: -49.519 flat angles C4'-P-C4' energy: -48.803 flat angles P-C4'-P energy: -12.032 tors. eta vs tors. theta energy: 5.644 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: 4 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -220.424452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.424452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.424452 (E_RNA) where: Base-Base interactions energy: -69.281 where: short stacking energy: -69.016 Base-Backbone interact. energy: -0.548 local terms energy: -150.595780 where: bonds (distance) C4'-P energy: -43.008 bonds (distance) P-C4' energy: -47.459 flat angles C4'-P-C4' energy: -41.517 flat angles P-C4'-P energy: -15.627 tors. eta vs tors. theta energy: -2.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -888.287371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.287371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.287371 (E_RNA) where: Base-Base interactions energy: -624.179 where: short stacking energy: -269.545 Base-Backbone interact. energy: 0.035 local terms energy: -264.142740 where: bonds (distance) C4'-P energy: -40.535 bonds (distance) P-C4' energy: -45.909 flat angles C4'-P-C4' energy: -60.948 flat angles P-C4'-P energy: -34.837 tors. eta vs tors. theta energy: -81.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -861.180868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.180868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.180868 (E_RNA) where: Base-Base interactions energy: -592.974 where: short stacking energy: -257.509 Base-Backbone interact. energy: -0.899 local terms energy: -267.308062 where: bonds (distance) C4'-P energy: -40.896 bonds (distance) P-C4' energy: -53.629 flat angles C4'-P-C4' energy: -55.560 flat angles P-C4'-P energy: -43.585 tors. eta vs tors. theta energy: -73.639 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: 9 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -829.564792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.564792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.564792 (E_RNA) where: Base-Base interactions energy: -579.971 where: short stacking energy: -252.034 Base-Backbone interact. energy: 0.942 local terms energy: -250.535651 where: bonds (distance) C4'-P energy: -38.412 bonds (distance) P-C4' energy: -33.093 flat angles C4'-P-C4' energy: -58.905 flat angles P-C4'-P energy: -44.481 tors. eta vs tors. theta energy: -75.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -770.520898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.520898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.520898 (E_RNA) where: Base-Base interactions energy: -526.566 where: short stacking energy: -228.389 Base-Backbone interact. energy: 0.099 local terms energy: -244.054018 where: bonds (distance) C4'-P energy: -52.452 bonds (distance) P-C4' energy: -46.897 flat angles C4'-P-C4' energy: -52.466 flat angles P-C4'-P energy: -31.165 tors. eta vs tors. theta energy: -61.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -732.965139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.965139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.965139 (E_RNA) where: Base-Base interactions energy: -489.868 where: short stacking energy: -227.016 Base-Backbone interact. energy: 0.505 local terms energy: -243.602425 where: bonds (distance) C4'-P energy: -45.870 bonds (distance) P-C4' energy: -43.829 flat angles C4'-P-C4' energy: -56.044 flat angles P-C4'-P energy: -36.396 tors. eta vs tors. theta energy: -61.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -641.157396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.157396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.157396 (E_RNA) where: Base-Base interactions energy: -435.054 where: short stacking energy: -193.335 Base-Backbone interact. energy: -1.208 local terms energy: -204.895503 where: bonds (distance) C4'-P energy: -46.297 bonds (distance) P-C4' energy: -45.370 flat angles C4'-P-C4' energy: -49.201 flat angles P-C4'-P energy: -28.455 tors. eta vs tors. theta energy: -35.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -542.354373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.354373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.354373 (E_RNA) where: Base-Base interactions energy: -336.320 where: short stacking energy: -154.632 Base-Backbone interact. energy: -0.509 local terms energy: -205.525636 where: bonds (distance) C4'-P energy: -46.331 bonds (distance) P-C4' energy: -53.046 flat angles C4'-P-C4' energy: -47.675 flat angles P-C4'-P energy: -24.626 tors. eta vs tors. theta energy: -33.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -433.366318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.366318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.366318 (E_RNA) where: Base-Base interactions energy: -273.183 where: short stacking energy: -124.363 Base-Backbone interact. energy: -1.977 local terms energy: -158.206830 where: bonds (distance) C4'-P energy: -40.621 bonds (distance) P-C4' energy: -37.941 flat angles C4'-P-C4' energy: -32.249 flat angles P-C4'-P energy: -31.082 tors. eta vs tors. theta energy: -16.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -262.376265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.376265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.376265 (E_RNA) where: Base-Base interactions energy: -110.238 where: short stacking energy: -84.344 Base-Backbone interact. energy: 2.437 local terms energy: -154.574811 where: bonds (distance) C4'-P energy: -40.814 bonds (distance) P-C4' energy: -44.811 flat angles C4'-P-C4' energy: -40.228 flat angles P-C4'-P energy: -24.341 tors. eta vs tors. theta energy: -4.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -244.337472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.337472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.337472 (E_RNA) where: Base-Base interactions energy: -94.511 where: short stacking energy: -78.789 Base-Backbone interact. energy: 2.130 local terms energy: -151.957119 where: bonds (distance) C4'-P energy: -42.883 bonds (distance) P-C4' energy: -50.693 flat angles C4'-P-C4' energy: -24.839 flat angles P-C4'-P energy: -30.980 tors. eta vs tors. theta energy: -2.562 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: 1, replica: 3 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -894.892401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.892401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.892401 (E_RNA) where: Base-Base interactions energy: -618.498 where: short stacking energy: -251.130 Base-Backbone interact. energy: -0.769 local terms energy: -275.625790 where: bonds (distance) C4'-P energy: -54.246 bonds (distance) P-C4' energy: -56.771 flat angles C4'-P-C4' energy: -60.392 flat angles P-C4'-P energy: -35.114 tors. eta vs tors. theta energy: -69.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -865.962864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.962864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.962864 (E_RNA) where: Base-Base interactions energy: -596.102 where: short stacking energy: -248.180 Base-Backbone interact. energy: -1.981 local terms energy: -267.879744 where: bonds (distance) C4'-P energy: -50.676 bonds (distance) P-C4' energy: -53.684 flat angles C4'-P-C4' energy: -50.853 flat angles P-C4'-P energy: -41.958 tors. eta vs tors. theta energy: -70.708 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: 9 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -860.263783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.263783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.263783 (E_RNA) where: Base-Base interactions energy: -595.842 where: short stacking energy: -263.041 Base-Backbone interact. energy: -1.010 local terms energy: -263.411645 where: bonds (distance) C4'-P energy: -60.203 bonds (distance) P-C4' energy: -48.235 flat angles C4'-P-C4' energy: -52.539 flat angles P-C4'-P energy: -30.714 tors. eta vs tors. theta energy: -71.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -764.891709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.891709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.891709 (E_RNA) where: Base-Base interactions energy: -504.956 where: short stacking energy: -220.431 Base-Backbone interact. energy: -0.769 local terms energy: -259.166767 where: bonds (distance) C4'-P energy: -46.982 bonds (distance) P-C4' energy: -56.973 flat angles C4'-P-C4' energy: -61.938 flat angles P-C4'-P energy: -34.776 tors. eta vs tors. theta energy: -58.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -736.619167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.619167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.619167 (E_RNA) where: Base-Base interactions energy: -488.654 where: short stacking energy: -223.784 Base-Backbone interact. energy: -3.147 local terms energy: -244.818920 where: bonds (distance) C4'-P energy: -48.116 bonds (distance) P-C4' energy: -56.323 flat angles C4'-P-C4' energy: -48.819 flat angles P-C4'-P energy: -25.296 tors. eta vs tors. theta energy: -66.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -628.444637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.444637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.444637 (E_RNA) where: Base-Base interactions energy: -425.734 where: short stacking energy: -181.309 Base-Backbone interact. energy: -1.709 local terms energy: -201.001716 where: bonds (distance) C4'-P energy: -37.031 bonds (distance) P-C4' energy: -47.337 flat angles C4'-P-C4' energy: -41.120 flat angles P-C4'-P energy: -32.702 tors. eta vs tors. theta energy: -42.813 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: 1 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -601.647974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.647974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.647974 (E_RNA) where: Base-Base interactions energy: -379.455 where: short stacking energy: -158.943 Base-Backbone interact. energy: -0.652 local terms energy: -221.540276 where: bonds (distance) C4'-P energy: -41.672 bonds (distance) P-C4' energy: -57.595 flat angles C4'-P-C4' energy: -52.433 flat angles P-C4'-P energy: -31.762 tors. eta vs tors. theta energy: -38.078 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: 8, replica: 2 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -448.925160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.925160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.925160 (E_RNA) where: Base-Base interactions energy: -276.786 where: short stacking energy: -112.574 Base-Backbone interact. energy: -2.086 local terms energy: -170.052970 where: bonds (distance) C4'-P energy: -45.413 bonds (distance) P-C4' energy: -42.550 flat angles C4'-P-C4' energy: -31.696 flat angles P-C4'-P energy: -32.340 tors. eta vs tors. theta energy: -18.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -320.250067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.250067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.250067 (E_RNA) where: Base-Base interactions energy: -143.341 where: short stacking energy: -89.785 Base-Backbone interact. energy: -0.423 local terms energy: -176.485684 where: bonds (distance) C4'-P energy: -49.708 bonds (distance) P-C4' energy: -38.431 flat angles C4'-P-C4' energy: -44.725 flat angles P-C4'-P energy: -25.063 tors. eta vs tors. theta energy: -18.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -228.968352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.968352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.968352 (E_RNA) where: Base-Base interactions energy: -82.229 where: short stacking energy: -57.522 Base-Backbone interact. energy: -1.582 local terms energy: -145.157156 where: bonds (distance) C4'-P energy: -44.664 bonds (distance) P-C4' energy: -45.731 flat angles C4'-P-C4' energy: -42.376 flat angles P-C4'-P energy: -19.330 tors. eta vs tors. theta energy: 6.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -907.453577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.453577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.453577 (E_RNA) where: Base-Base interactions energy: -635.655 where: short stacking energy: -265.673 Base-Backbone interact. energy: -0.644 local terms energy: -271.154763 where: bonds (distance) C4'-P energy: -50.111 bonds (distance) P-C4' energy: -43.514 flat angles C4'-P-C4' energy: -61.344 flat angles P-C4'-P energy: -39.960 tors. eta vs tors. theta energy: -76.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -870.216130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.216130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.216130 (E_RNA) where: Base-Base interactions energy: -591.192 where: short stacking energy: -255.825 Base-Backbone interact. energy: -0.330 local terms energy: -278.694066 where: bonds (distance) C4'-P energy: -48.810 bonds (distance) P-C4' energy: -50.215 flat angles C4'-P-C4' energy: -58.640 flat angles P-C4'-P energy: -39.331 tors. eta vs tors. theta energy: -81.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -831.952295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.952295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.952295 (E_RNA) where: Base-Base interactions energy: -569.352 where: short stacking energy: -249.528 Base-Backbone interact. energy: -0.726 local terms energy: -261.874631 where: bonds (distance) C4'-P energy: -49.663 bonds (distance) P-C4' energy: -46.730 flat angles C4'-P-C4' energy: -53.645 flat angles P-C4'-P energy: -36.189 tors. eta vs tors. theta energy: -75.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -766.005575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.005575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.005575 (E_RNA) where: Base-Base interactions energy: -514.403 where: short stacking energy: -220.554 Base-Backbone interact. energy: -1.810 local terms energy: -249.792812 where: bonds (distance) C4'-P energy: -53.788 bonds (distance) P-C4' energy: -47.426 flat angles C4'-P-C4' energy: -50.386 flat angles P-C4'-P energy: -30.143 tors. eta vs tors. theta energy: -68.050 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: 461 Temperature: 1.100000 Total energy: -728.809121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.809121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.809121 (E_RNA) where: Base-Base interactions energy: -486.053 where: short stacking energy: -227.135 Base-Backbone interact. energy: -0.666 local terms energy: -242.090180 where: bonds (distance) C4'-P energy: -39.887 bonds (distance) P-C4' energy: -44.942 flat angles C4'-P-C4' energy: -50.482 flat angles P-C4'-P energy: -38.244 tors. eta vs tors. theta energy: -68.535 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: 6 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -651.501271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.501271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.501271 (E_RNA) where: Base-Base interactions energy: -428.196 where: short stacking energy: -192.591 Base-Backbone interact. energy: -0.883 local terms energy: -222.421793 where: bonds (distance) C4'-P energy: -45.525 bonds (distance) P-C4' energy: -50.649 flat angles C4'-P-C4' energy: -50.845 flat angles P-C4'-P energy: -23.405 tors. eta vs tors. theta energy: -51.998 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: 1 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -548.360928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.360928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.360928 (E_RNA) where: Base-Base interactions energy: -335.393 where: short stacking energy: -165.097 Base-Backbone interact. energy: -0.828 local terms energy: -212.139155 where: bonds (distance) C4'-P energy: -44.041 bonds (distance) P-C4' energy: -45.386 flat angles C4'-P-C4' energy: -44.103 flat angles P-C4'-P energy: -37.557 tors. eta vs tors. theta energy: -41.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -510.181662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.181662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.181662 (E_RNA) where: Base-Base interactions energy: -334.638 where: short stacking energy: -138.046 Base-Backbone interact. energy: -1.046 local terms energy: -174.497489 where: bonds (distance) C4'-P energy: -40.678 bonds (distance) P-C4' energy: -49.601 flat angles C4'-P-C4' energy: -32.233 flat angles P-C4'-P energy: -23.542 tors. eta vs tors. theta energy: -28.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -258.479619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.479619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.479619 (E_RNA) where: Base-Base interactions energy: -113.163 where: short stacking energy: -60.332 Base-Backbone interact. energy: 0.752 local terms energy: -146.068162 where: bonds (distance) C4'-P energy: -49.161 bonds (distance) P-C4' energy: -43.612 flat angles C4'-P-C4' energy: -42.778 flat angles P-C4'-P energy: -18.525 tors. eta vs tors. theta energy: 8.008 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: 10, replica: 7 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -211.858225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.858225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.858225 (E_RNA) where: Base-Base interactions energy: -68.130 where: short stacking energy: -58.570 Base-Backbone interact. energy: 0.760 local terms energy: -144.488356 where: bonds (distance) C4'-P energy: -49.943 bonds (distance) P-C4' energy: -46.593 flat angles C4'-P-C4' energy: -37.778 flat angles P-C4'-P energy: -16.020 tors. eta vs tors. theta energy: 5.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -906.690934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.690934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.690934 (E_RNA) where: Base-Base interactions energy: -640.533 where: short stacking energy: -258.612 Base-Backbone interact. energy: -0.741 local terms energy: -265.416520 where: bonds (distance) C4'-P energy: -48.274 bonds (distance) P-C4' energy: -52.084 flat angles C4'-P-C4' energy: -57.645 flat angles P-C4'-P energy: -35.652 tors. eta vs tors. theta energy: -71.762 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: 8 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -865.477975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.477975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.477975 (E_RNA) where: Base-Base interactions energy: -596.653 where: short stacking energy: -270.383 Base-Backbone interact. energy: 2.374 local terms energy: -271.199291 where: bonds (distance) C4'-P energy: -50.310 bonds (distance) P-C4' energy: -52.457 flat angles C4'-P-C4' energy: -49.784 flat angles P-C4'-P energy: -40.538 tors. eta vs tors. theta energy: -78.109 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: 10 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -782.295072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.295072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.295072 (E_RNA) where: Base-Base interactions energy: -534.315 where: short stacking energy: -224.391 Base-Backbone interact. energy: -2.149 local terms energy: -245.831157 where: bonds (distance) C4'-P energy: -49.544 bonds (distance) P-C4' energy: -42.694 flat angles C4'-P-C4' energy: -56.989 flat angles P-C4'-P energy: -31.310 tors. eta vs tors. theta energy: -65.295 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: 9 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -812.525354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.525354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.525354 (E_RNA) where: Base-Base interactions energy: -550.976 where: short stacking energy: -249.418 Base-Backbone interact. energy: -2.300 local terms energy: -259.248975 where: bonds (distance) C4'-P energy: -41.918 bonds (distance) P-C4' energy: -48.440 flat angles C4'-P-C4' energy: -62.254 flat angles P-C4'-P energy: -27.981 tors. eta vs tors. theta energy: -78.655 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: 5 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -726.615114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.615114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.615114 (E_RNA) where: Base-Base interactions energy: -480.485 where: short stacking energy: -212.870 Base-Backbone interact. energy: -1.088 local terms energy: -245.042254 where: bonds (distance) C4'-P energy: -40.490 bonds (distance) P-C4' energy: -57.797 flat angles C4'-P-C4' energy: -54.776 flat angles P-C4'-P energy: -33.962 tors. eta vs tors. theta energy: -58.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -658.736326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.736326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.736326 (E_RNA) where: Base-Base interactions energy: -432.211 where: short stacking energy: -200.571 Base-Backbone interact. energy: -1.197 local terms energy: -225.327756 where: bonds (distance) C4'-P energy: -49.350 bonds (distance) P-C4' energy: -50.937 flat angles C4'-P-C4' energy: -49.829 flat angles P-C4'-P energy: -28.864 tors. eta vs tors. theta energy: -46.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -553.669462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.669462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.669462 (E_RNA) where: Base-Base interactions energy: -346.202 where: short stacking energy: -168.993 Base-Backbone interact. energy: 0.860 local terms energy: -208.327337 where: bonds (distance) C4'-P energy: -41.557 bonds (distance) P-C4' energy: -49.567 flat angles C4'-P-C4' energy: -43.262 flat angles P-C4'-P energy: -41.758 tors. eta vs tors. theta energy: -32.184 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: 2 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -500.165650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.165650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.165650 (E_RNA) where: Base-Base interactions energy: -337.649 where: short stacking energy: -157.712 Base-Backbone interact. energy: 1.246 local terms energy: -163.762918 where: bonds (distance) C4'-P energy: -43.947 bonds (distance) P-C4' energy: -31.589 flat angles C4'-P-C4' energy: -36.595 flat angles P-C4'-P energy: -25.202 tors. eta vs tors. theta energy: -26.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -281.027729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.027729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.027729 (E_RNA) where: Base-Base interactions energy: -115.421 where: short stacking energy: -79.451 Base-Backbone interact. energy: -1.379 local terms energy: -164.227491 where: bonds (distance) C4'-P energy: -48.533 bonds (distance) P-C4' energy: -47.275 flat angles C4'-P-C4' energy: -42.247 flat angles P-C4'-P energy: -26.273 tors. eta vs tors. theta energy: 0.101 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: 7 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -228.623433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.623433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.623433 (E_RNA) where: Base-Base interactions energy: -88.280 where: short stacking energy: -80.042 Base-Backbone interact. energy: -0.482 local terms energy: -139.860753 where: bonds (distance) C4'-P energy: -41.283 bonds (distance) P-C4' energy: -36.211 flat angles C4'-P-C4' energy: -44.190 flat angles P-C4'-P energy: -19.891 tors. eta vs tors. theta energy: 1.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -905.124631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.124631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.124631 (E_RNA) where: Base-Base interactions energy: -631.335 where: short stacking energy: -271.453 Base-Backbone interact. energy: -0.267 local terms energy: -273.522049 where: bonds (distance) C4'-P energy: -50.412 bonds (distance) P-C4' energy: -55.243 flat angles C4'-P-C4' energy: -56.751 flat angles P-C4'-P energy: -36.408 tors. eta vs tors. theta energy: -74.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -871.362441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.362441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.362441 (E_RNA) where: Base-Base interactions energy: -606.713 where: short stacking energy: -262.367 Base-Backbone interact. energy: -1.633 local terms energy: -263.017153 where: bonds (distance) C4'-P energy: -52.944 bonds (distance) P-C4' energy: -54.046 flat angles C4'-P-C4' energy: -54.673 flat angles P-C4'-P energy: -31.941 tors. eta vs tors. theta energy: -69.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -804.065020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.065020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.065020 (E_RNA) where: Base-Base interactions energy: -546.431 where: short stacking energy: -228.591 Base-Backbone interact. energy: 0.001 local terms energy: -257.634923 where: bonds (distance) C4'-P energy: -45.941 bonds (distance) P-C4' energy: -50.768 flat angles C4'-P-C4' energy: -53.864 flat angles P-C4'-P energy: -34.170 tors. eta vs tors. theta energy: -72.892 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: 9 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -827.808017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.808017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.808017 (E_RNA) where: Base-Base interactions energy: -560.796 where: short stacking energy: -250.088 Base-Backbone interact. energy: -1.497 local terms energy: -265.515252 where: bonds (distance) C4'-P energy: -52.600 bonds (distance) P-C4' energy: -53.624 flat angles C4'-P-C4' energy: -55.560 flat angles P-C4'-P energy: -33.193 tors. eta vs tors. theta energy: -70.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -693.721466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.721466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.721466 (E_RNA) where: Base-Base interactions energy: -476.581 where: short stacking energy: -213.296 Base-Backbone interact. energy: -0.060 local terms energy: -217.079974 where: bonds (distance) C4'-P energy: -44.464 bonds (distance) P-C4' energy: -38.994 flat angles C4'-P-C4' energy: -41.828 flat angles P-C4'-P energy: -26.440 tors. eta vs tors. theta energy: -65.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -630.648079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.648079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.648079 (E_RNA) where: Base-Base interactions energy: -422.734 where: short stacking energy: -183.848 Base-Backbone interact. energy: 0.510 local terms energy: -208.423856 where: bonds (distance) C4'-P energy: -41.010 bonds (distance) P-C4' energy: -39.251 flat angles C4'-P-C4' energy: -40.098 flat angles P-C4'-P energy: -35.932 tors. eta vs tors. theta energy: -52.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -566.752334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.752334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.752334 (E_RNA) where: Base-Base interactions energy: -359.527 where: short stacking energy: -174.794 Base-Backbone interact. energy: -0.819 local terms energy: -206.405962 where: bonds (distance) C4'-P energy: -44.452 bonds (distance) P-C4' energy: -52.648 flat angles C4'-P-C4' energy: -44.425 flat angles P-C4'-P energy: -25.508 tors. eta vs tors. theta energy: -39.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -508.843771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.843771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.843771 (E_RNA) where: Base-Base interactions energy: -323.871 where: short stacking energy: -137.413 Base-Backbone interact. energy: -1.125 local terms energy: -183.847596 where: bonds (distance) C4'-P energy: -48.481 bonds (distance) P-C4' energy: -44.963 flat angles C4'-P-C4' energy: -37.607 flat angles P-C4'-P energy: -30.290 tors. eta vs tors. theta energy: -22.506 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: 4 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -232.462921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.462921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.462921 (E_RNA) where: Base-Base interactions energy: -76.403 where: short stacking energy: -51.591 Base-Backbone interact. energy: 2.973 local terms energy: -159.032061 where: bonds (distance) C4'-P energy: -53.585 bonds (distance) P-C4' energy: -54.055 flat angles C4'-P-C4' energy: -36.163 flat angles P-C4'-P energy: -24.147 tors. eta vs tors. theta energy: 8.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -243.424071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.424071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.424071 (E_RNA) where: Base-Base interactions energy: -109.620 where: short stacking energy: -59.039 Base-Backbone interact. energy: -2.871 local terms energy: -130.933480 where: bonds (distance) C4'-P energy: -40.251 bonds (distance) P-C4' energy: -35.283 flat angles C4'-P-C4' energy: -44.228 flat angles P-C4'-P energy: -19.961 tors. eta vs tors. theta energy: 8.790 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: 3 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -916.306353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.306353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.306353 (E_RNA) where: Base-Base interactions energy: -632.112 where: short stacking energy: -276.303 Base-Backbone interact. energy: -0.237 local terms energy: -283.957233 where: bonds (distance) C4'-P energy: -49.198 bonds (distance) P-C4' energy: -48.112 flat angles C4'-P-C4' energy: -56.793 flat angles P-C4'-P energy: -46.564 tors. eta vs tors. theta energy: -83.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -854.363052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.363052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.363052 (E_RNA) where: Base-Base interactions energy: -587.947 where: short stacking energy: -250.045 Base-Backbone interact. energy: -0.228 local terms energy: -266.188048 where: bonds (distance) C4'-P energy: -56.600 bonds (distance) P-C4' energy: -57.915 flat angles C4'-P-C4' energy: -50.788 flat angles P-C4'-P energy: -30.599 tors. eta vs tors. theta energy: -70.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -837.392610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.392610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.392610 (E_RNA) where: Base-Base interactions energy: -555.929 where: short stacking energy: -253.228 Base-Backbone interact. energy: 0.726 local terms energy: -282.189255 where: bonds (distance) C4'-P energy: -52.341 bonds (distance) P-C4' energy: -47.465 flat angles C4'-P-C4' energy: -63.877 flat angles P-C4'-P energy: -44.329 tors. eta vs tors. theta energy: -74.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -802.151459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.151459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.151459 (E_RNA) where: Base-Base interactions energy: -554.246 where: short stacking energy: -245.210 Base-Backbone interact. energy: -1.216 local terms energy: -246.689026 where: bonds (distance) C4'-P energy: -47.002 bonds (distance) P-C4' energy: -50.194 flat angles C4'-P-C4' energy: -49.119 flat angles P-C4'-P energy: -29.858 tors. eta vs tors. theta energy: -70.516 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: 5, replica: 5 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -691.267184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.267184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.267184 (E_RNA) where: Base-Base interactions energy: -466.843 where: short stacking energy: -194.659 Base-Backbone interact. energy: -1.534 local terms energy: -222.889643 where: bonds (distance) C4'-P energy: -46.600 bonds (distance) P-C4' energy: -47.823 flat angles C4'-P-C4' energy: -40.396 flat angles P-C4'-P energy: -35.196 tors. eta vs tors. theta energy: -52.875 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: 6, replica: 6 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -611.593746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.593746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.593746 (E_RNA) where: Base-Base interactions energy: -405.412 where: short stacking energy: -180.305 Base-Backbone interact. energy: -0.228 local terms energy: -205.953430 where: bonds (distance) C4'-P energy: -40.193 bonds (distance) P-C4' energy: -34.005 flat angles C4'-P-C4' energy: -52.026 flat angles P-C4'-P energy: -33.085 tors. eta vs tors. theta energy: -46.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -545.845856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.845856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.845856 (E_RNA) where: Base-Base interactions energy: -340.981 where: short stacking energy: -147.614 Base-Backbone interact. energy: -0.721 local terms energy: -204.143717 where: bonds (distance) C4'-P energy: -42.405 bonds (distance) P-C4' energy: -55.047 flat angles C4'-P-C4' energy: -44.318 flat angles P-C4'-P energy: -25.260 tors. eta vs tors. theta energy: -37.114 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: 2 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -500.061621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.061621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.061621 (E_RNA) where: Base-Base interactions energy: -314.880 where: short stacking energy: -141.337 Base-Backbone interact. energy: 0.242 local terms energy: -185.423314 where: bonds (distance) C4'-P energy: -35.784 bonds (distance) P-C4' energy: -49.812 flat angles C4'-P-C4' energy: -49.903 flat angles P-C4'-P energy: -20.796 tors. eta vs tors. theta energy: -29.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -253.898210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.898210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.898210 (E_RNA) where: Base-Base interactions energy: -108.957 where: short stacking energy: -77.936 Base-Backbone interact. energy: -1.794 local terms energy: -143.147773 where: bonds (distance) C4'-P energy: -38.111 bonds (distance) P-C4' energy: -44.724 flat angles C4'-P-C4' energy: -33.510 flat angles P-C4'-P energy: -24.609 tors. eta vs tors. theta energy: -2.193 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: 4 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -236.761406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.761406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.761406 (E_RNA) where: Base-Base interactions energy: -87.771 where: short stacking energy: -83.613 Base-Backbone interact. energy: -0.847 local terms energy: -148.142846 where: bonds (distance) C4'-P energy: -48.038 bonds (distance) P-C4' energy: -38.397 flat angles C4'-P-C4' energy: -45.686 flat angles P-C4'-P energy: -14.541 tors. eta vs tors. theta energy: -1.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -914.571138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.571138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.571138 (E_RNA) where: Base-Base interactions energy: -630.553 where: short stacking energy: -256.287 Base-Backbone interact. energy: -0.871 local terms energy: -283.146780 where: bonds (distance) C4'-P energy: -55.589 bonds (distance) P-C4' energy: -54.645 flat angles C4'-P-C4' energy: -57.463 flat angles P-C4'-P energy: -41.580 tors. eta vs tors. theta energy: -73.870 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: 8 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -850.753613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.753613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.753613 (E_RNA) where: Base-Base interactions energy: -582.857 where: short stacking energy: -240.719 Base-Backbone interact. energy: -2.727 local terms energy: -265.170523 where: bonds (distance) C4'-P energy: -43.551 bonds (distance) P-C4' energy: -49.936 flat angles C4'-P-C4' energy: -59.961 flat angles P-C4'-P energy: -37.072 tors. eta vs tors. theta energy: -74.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -809.556016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.556016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.556016 (E_RNA) where: Base-Base interactions energy: -551.473 where: short stacking energy: -247.697 Base-Backbone interact. energy: -0.019 local terms energy: -258.064078 where: bonds (distance) C4'-P energy: -48.603 bonds (distance) P-C4' energy: -46.660 flat angles C4'-P-C4' energy: -55.884 flat angles P-C4'-P energy: -38.720 tors. eta vs tors. theta energy: -68.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -787.775059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.775059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.775059 (E_RNA) where: Base-Base interactions energy: -547.899 where: short stacking energy: -235.861 Base-Backbone interact. energy: -2.579 local terms energy: -237.297473 where: bonds (distance) C4'-P energy: -45.280 bonds (distance) P-C4' energy: -43.105 flat angles C4'-P-C4' energy: -53.430 flat angles P-C4'-P energy: -35.922 tors. eta vs tors. theta energy: -59.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -681.352086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.352086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.352086 (E_RNA) where: Base-Base interactions energy: -453.492 where: short stacking energy: -210.732 Base-Backbone interact. energy: -1.821 local terms energy: -226.039179 where: bonds (distance) C4'-P energy: -52.023 bonds (distance) P-C4' energy: -45.521 flat angles C4'-P-C4' energy: -46.714 flat angles P-C4'-P energy: -33.243 tors. eta vs tors. theta energy: -48.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -651.766364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.766364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.766364 (E_RNA) where: Base-Base interactions energy: -420.474 where: short stacking energy: -195.110 Base-Backbone interact. energy: -1.026 local terms energy: -230.266345 where: bonds (distance) C4'-P energy: -39.512 bonds (distance) P-C4' energy: -49.646 flat angles C4'-P-C4' energy: -47.114 flat angles P-C4'-P energy: -34.184 tors. eta vs tors. theta energy: -59.811 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: 1 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -559.984328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.984328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.984328 (E_RNA) where: Base-Base interactions energy: -366.930 where: short stacking energy: -172.381 Base-Backbone interact. energy: 0.540 local terms energy: -193.594215 where: bonds (distance) C4'-P energy: -35.988 bonds (distance) P-C4' energy: -38.008 flat angles C4'-P-C4' energy: -45.473 flat angles P-C4'-P energy: -33.223 tors. eta vs tors. theta energy: -40.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -537.876311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.876311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.876311 (E_RNA) where: Base-Base interactions energy: -357.506 where: short stacking energy: -141.941 Base-Backbone interact. energy: 1.146 local terms energy: -181.516430 where: bonds (distance) C4'-P energy: -45.561 bonds (distance) P-C4' energy: -37.529 flat angles C4'-P-C4' energy: -43.162 flat angles P-C4'-P energy: -22.994 tors. eta vs tors. theta energy: -32.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -254.095824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.095824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.095824 (E_RNA) where: Base-Base interactions energy: -82.228 where: short stacking energy: -77.320 Base-Backbone interact. energy: -1.803 local terms energy: -170.064710 where: bonds (distance) C4'-P energy: -44.423 bonds (distance) P-C4' energy: -58.280 flat angles C4'-P-C4' energy: -36.724 flat angles P-C4'-P energy: -31.883 tors. eta vs tors. theta energy: 1.245 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: 4 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -242.855922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.855922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.855922 (E_RNA) where: Base-Base interactions energy: -108.388 where: short stacking energy: -71.021 Base-Backbone interact. energy: -0.776 local terms energy: -133.692363 where: bonds (distance) C4'-P energy: -37.111 bonds (distance) P-C4' energy: -32.832 flat angles C4'-P-C4' energy: -36.981 flat angles P-C4'-P energy: -30.355 tors. eta vs tors. theta energy: 3.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -911.863045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.863045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.863045 (E_RNA) where: Base-Base interactions energy: -640.480 where: short stacking energy: -272.993 Base-Backbone interact. energy: -0.026 local terms energy: -271.356434 where: bonds (distance) C4'-P energy: -44.325 bonds (distance) P-C4' energy: -51.577 flat angles C4'-P-C4' energy: -62.286 flat angles P-C4'-P energy: -37.247 tors. eta vs tors. theta energy: -75.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -868.645336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.645336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.645336 (E_RNA) where: Base-Base interactions energy: -605.693 where: short stacking energy: -255.103 Base-Backbone interact. energy: -1.066 local terms energy: -261.887190 where: bonds (distance) C4'-P energy: -50.758 bonds (distance) P-C4' energy: -47.030 flat angles C4'-P-C4' energy: -54.484 flat angles P-C4'-P energy: -37.610 tors. eta vs tors. theta energy: -72.006 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: 10 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -806.085215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.085215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.085215 (E_RNA) where: Base-Base interactions energy: -563.251 where: short stacking energy: -248.124 Base-Backbone interact. energy: -1.584 local terms energy: -241.250763 where: bonds (distance) C4'-P energy: -49.425 bonds (distance) P-C4' energy: -38.599 flat angles C4'-P-C4' energy: -52.803 flat angles P-C4'-P energy: -31.320 tors. eta vs tors. theta energy: -69.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -804.310728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.310728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.310728 (E_RNA) where: Base-Base interactions energy: -557.528 where: short stacking energy: -253.879 Base-Backbone interact. energy: 1.009 local terms energy: -247.792125 where: bonds (distance) C4'-P energy: -51.009 bonds (distance) P-C4' energy: -46.482 flat angles C4'-P-C4' energy: -54.881 flat angles P-C4'-P energy: -26.625 tors. eta vs tors. theta energy: -68.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -672.640137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.640137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.640137 (E_RNA) where: Base-Base interactions energy: -455.457 where: short stacking energy: -197.038 Base-Backbone interact. energy: -1.028 local terms energy: -216.154795 where: bonds (distance) C4'-P energy: -46.428 bonds (distance) P-C4' energy: -40.463 flat angles C4'-P-C4' energy: -47.625 flat angles P-C4'-P energy: -35.606 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: 6, replica: 5 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -659.690623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.690623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.690623 (E_RNA) where: Base-Base interactions energy: -440.051 where: short stacking energy: -190.768 Base-Backbone interact. energy: -3.506 local terms energy: -216.133679 where: bonds (distance) C4'-P energy: -33.583 bonds (distance) P-C4' energy: -45.161 flat angles C4'-P-C4' energy: -54.776 flat angles P-C4'-P energy: -33.130 tors. eta vs tors. theta energy: -49.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -593.001768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.001768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.001768 (E_RNA) where: Base-Base interactions energy: -388.252 where: short stacking energy: -178.467 Base-Backbone interact. energy: 1.370 local terms energy: -206.120004 where: bonds (distance) C4'-P energy: -40.656 bonds (distance) P-C4' energy: -39.353 flat angles C4'-P-C4' energy: -48.211 flat angles P-C4'-P energy: -32.236 tors. eta vs tors. theta energy: -45.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -544.456040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.456040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.456040 (E_RNA) where: Base-Base interactions energy: -337.868 where: short stacking energy: -151.113 Base-Backbone interact. energy: -0.878 local terms energy: -205.709995 where: bonds (distance) C4'-P energy: -42.222 bonds (distance) P-C4' energy: -53.991 flat angles C4'-P-C4' energy: -45.870 flat angles P-C4'-P energy: -30.703 tors. eta vs tors. theta energy: -32.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -284.187887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.187887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.187887 (E_RNA) where: Base-Base interactions energy: -147.302 where: short stacking energy: -61.766 Base-Backbone interact. energy: -2.381 local terms energy: -134.505288 where: bonds (distance) C4'-P energy: -47.623 bonds (distance) P-C4' energy: -41.613 flat angles C4'-P-C4' energy: -26.176 flat angles P-C4'-P energy: -20.460 tors. eta vs tors. theta energy: 1.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -216.477710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.477710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.477710 (E_RNA) where: Base-Base interactions energy: -87.838 where: short stacking energy: -58.921 Base-Backbone interact. energy: 2.688 local terms energy: -131.327740 where: bonds (distance) C4'-P energy: -39.470 bonds (distance) P-C4' energy: -44.776 flat angles C4'-P-C4' energy: -38.346 flat angles P-C4'-P energy: -18.511 tors. eta vs tors. theta energy: 9.775 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: 3 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -910.901765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.901765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.901765 (E_RNA) where: Base-Base interactions energy: -638.081 where: short stacking energy: -274.440 Base-Backbone interact. energy: 0.524 local terms energy: -273.344566 where: bonds (distance) C4'-P energy: -48.936 bonds (distance) P-C4' energy: -46.866 flat angles C4'-P-C4' energy: -59.711 flat angles P-C4'-P energy: -40.145 tors. eta vs tors. theta energy: -77.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -863.552960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.552960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.552960 (E_RNA) where: Base-Base interactions energy: -598.660 where: short stacking energy: -248.493 Base-Backbone interact. energy: -0.514 local terms energy: -264.379066 where: bonds (distance) C4'-P energy: -51.974 bonds (distance) P-C4' energy: -52.904 flat angles C4'-P-C4' energy: -55.186 flat angles P-C4'-P energy: -39.891 tors. eta vs tors. theta energy: -64.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -821.871801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.871801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.871801 (E_RNA) where: Base-Base interactions energy: -567.167 where: short stacking energy: -263.069 Base-Backbone interact. energy: -0.393 local terms energy: -254.312250 where: bonds (distance) C4'-P energy: -47.188 bonds (distance) P-C4' energy: -37.614 flat angles C4'-P-C4' energy: -54.423 flat angles P-C4'-P energy: -40.723 tors. eta vs tors. theta energy: -74.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -790.045832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.045832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.045832 (E_RNA) where: Base-Base interactions energy: -540.927 where: short stacking energy: -237.414 Base-Backbone interact. energy: 0.386 local terms energy: -249.505205 where: bonds (distance) C4'-P energy: -45.852 bonds (distance) P-C4' energy: -49.932 flat angles C4'-P-C4' energy: -56.826 flat angles P-C4'-P energy: -25.626 tors. eta vs tors. theta energy: -71.270 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: 467 Temperature: 1.100000 Total energy: -691.769689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.769689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.769689 (E_RNA) where: Base-Base interactions energy: -471.573 where: short stacking energy: -198.193 Base-Backbone interact. energy: 1.166 local terms energy: -221.363276 where: bonds (distance) C4'-P energy: -41.700 bonds (distance) P-C4' energy: -44.001 flat angles C4'-P-C4' energy: -48.527 flat angles P-C4'-P energy: -32.718 tors. eta vs tors. theta energy: -54.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -669.652089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.652089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.652089 (E_RNA) where: Base-Base interactions energy: -458.807 where: short stacking energy: -194.907 Base-Backbone interact. energy: -1.437 local terms energy: -209.408491 where: bonds (distance) C4'-P energy: -40.583 bonds (distance) P-C4' energy: -44.329 flat angles C4'-P-C4' energy: -41.809 flat angles P-C4'-P energy: -32.629 tors. eta vs tors. theta energy: -50.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -571.759578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.759578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.759578 (E_RNA) where: Base-Base interactions energy: -384.252 where: short stacking energy: -162.303 Base-Backbone interact. energy: -1.406 local terms energy: -186.100991 where: bonds (distance) C4'-P energy: -32.949 bonds (distance) P-C4' energy: -47.787 flat angles C4'-P-C4' energy: -48.012 flat angles P-C4'-P energy: -31.624 tors. eta vs tors. theta energy: -25.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -520.547012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.547012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.547012 (E_RNA) where: Base-Base interactions energy: -339.730 where: short stacking energy: -153.797 Base-Backbone interact. energy: -0.571 local terms energy: -180.246616 where: bonds (distance) C4'-P energy: -32.503 bonds (distance) P-C4' energy: -42.502 flat angles C4'-P-C4' energy: -44.229 flat angles P-C4'-P energy: -27.306 tors. eta vs tors. theta energy: -33.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -233.471674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.471674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.471674 (E_RNA) where: Base-Base interactions energy: -101.901 where: short stacking energy: -69.855 Base-Backbone interact. energy: 4.849 local terms energy: -136.419761 where: bonds (distance) C4'-P energy: -34.272 bonds (distance) P-C4' energy: -46.996 flat angles C4'-P-C4' energy: -39.566 flat angles P-C4'-P energy: -20.536 tors. eta vs tors. theta energy: 4.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -227.841810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.841810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.841810 (E_RNA) where: Base-Base interactions energy: -87.366 where: short stacking energy: -80.416 Base-Backbone interact. energy: -0.117 local terms energy: -140.358929 where: bonds (distance) C4'-P energy: -46.321 bonds (distance) P-C4' energy: -48.828 flat angles C4'-P-C4' energy: -27.163 flat angles P-C4'-P energy: -26.812 tors. eta vs tors. theta energy: 8.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -906.039565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.039565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.039565 (E_RNA) where: Base-Base interactions energy: -644.231 where: short stacking energy: -270.915 Base-Backbone interact. energy: -1.210 local terms energy: -260.598429 where: bonds (distance) C4'-P energy: -42.789 bonds (distance) P-C4' energy: -50.167 flat angles C4'-P-C4' energy: -55.755 flat angles P-C4'-P energy: -36.291 tors. eta vs tors. theta energy: -75.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -872.530306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.530306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.530306 (E_RNA) where: Base-Base interactions energy: -603.431 where: short stacking energy: -266.858 Base-Backbone interact. energy: -2.332 local terms energy: -266.767494 where: bonds (distance) C4'-P energy: -47.297 bonds (distance) P-C4' energy: -50.557 flat angles C4'-P-C4' energy: -51.741 flat angles P-C4'-P energy: -45.698 tors. eta vs tors. theta energy: -71.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -803.068951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.068951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.068951 (E_RNA) where: Base-Base interactions energy: -533.357 where: short stacking energy: -254.984 Base-Backbone interact. energy: -0.742 local terms energy: -268.969980 where: bonds (distance) C4'-P energy: -50.284 bonds (distance) P-C4' energy: -51.336 flat angles C4'-P-C4' energy: -54.541 flat angles P-C4'-P energy: -39.198 tors. eta vs tors. theta energy: -73.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -814.261093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.261093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.261093 (E_RNA) where: Base-Base interactions energy: -548.263 where: short stacking energy: -248.491 Base-Backbone interact. energy: 2.128 local terms energy: -268.126952 where: bonds (distance) C4'-P energy: -51.902 bonds (distance) P-C4' energy: -46.731 flat angles C4'-P-C4' energy: -60.112 flat angles P-C4'-P energy: -36.152 tors. eta vs tors. theta energy: -73.231 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: 468 Temperature: 1.100000 Total energy: -699.111157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.111157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.111157 (E_RNA) where: Base-Base interactions energy: -485.976 where: short stacking energy: -209.159 Base-Backbone interact. energy: -0.550 local terms energy: -212.585487 where: bonds (distance) C4'-P energy: -46.009 bonds (distance) P-C4' energy: -44.070 flat angles C4'-P-C4' energy: -46.301 flat angles P-C4'-P energy: -24.537 tors. eta vs tors. theta energy: -51.670 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: 5 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -658.310615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.310615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.310615 (E_RNA) where: Base-Base interactions energy: -445.510 where: short stacking energy: -190.188 Base-Backbone interact. energy: -1.862 local terms energy: -210.938569 where: bonds (distance) C4'-P energy: -33.409 bonds (distance) P-C4' energy: -49.833 flat angles C4'-P-C4' energy: -39.244 flat angles P-C4'-P energy: -40.150 tors. eta vs tors. theta energy: -48.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -560.037322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.037322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.037322 (E_RNA) where: Base-Base interactions energy: -349.233 where: short stacking energy: -151.553 Base-Backbone interact. energy: -1.654 local terms energy: -209.150359 where: bonds (distance) C4'-P energy: -55.991 bonds (distance) P-C4' energy: -51.005 flat angles C4'-P-C4' energy: -43.323 flat angles P-C4'-P energy: -31.118 tors. eta vs tors. theta energy: -27.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -533.177977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.177977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.177977 (E_RNA) where: Base-Base interactions energy: -335.448 where: short stacking energy: -141.242 Base-Backbone interact. energy: -0.333 local terms energy: -197.397546 where: bonds (distance) C4'-P energy: -47.162 bonds (distance) P-C4' energy: -47.957 flat angles C4'-P-C4' energy: -44.425 flat angles P-C4'-P energy: -25.945 tors. eta vs tors. theta energy: -31.908 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: 4 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -259.493879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.493879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.493879 (E_RNA) where: Base-Base interactions energy: -103.122 where: short stacking energy: -94.004 Base-Backbone interact. energy: 0.139 local terms energy: -156.510307 where: bonds (distance) C4'-P energy: -37.623 bonds (distance) P-C4' energy: -47.075 flat angles C4'-P-C4' energy: -48.679 flat angles P-C4'-P energy: -16.484 tors. eta vs tors. theta energy: -6.649 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: 10, replica: 7 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -241.262706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.262706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.262706 (E_RNA) where: Base-Base interactions energy: -91.319 where: short stacking energy: -73.937 Base-Backbone interact. energy: -1.477 local terms energy: -148.467316 where: bonds (distance) C4'-P energy: -37.270 bonds (distance) P-C4' energy: -38.800 flat angles C4'-P-C4' energy: -35.732 flat angles P-C4'-P energy: -36.086 tors. eta vs tors. theta energy: -0.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -916.598225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.598225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.598225 (E_RNA) where: Base-Base interactions energy: -644.408 where: short stacking energy: -275.112 Base-Backbone interact. energy: -0.546 local terms energy: -271.644673 where: bonds (distance) C4'-P energy: -44.429 bonds (distance) P-C4' energy: -50.736 flat angles C4'-P-C4' energy: -56.568 flat angles P-C4'-P energy: -41.021 tors. eta vs tors. theta energy: -78.891 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: 2, replica: 8 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -852.386291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.386291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.386291 (E_RNA) where: Base-Base interactions energy: -594.974 where: short stacking energy: -258.419 Base-Backbone interact. energy: -2.137 local terms energy: -255.274901 where: bonds (distance) C4'-P energy: -46.885 bonds (distance) P-C4' energy: -53.832 flat angles C4'-P-C4' energy: -47.281 flat angles P-C4'-P energy: -35.136 tors. eta vs tors. theta energy: -72.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -796.421700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.421700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.421700 (E_RNA) where: Base-Base interactions energy: -533.528 where: short stacking energy: -236.963 Base-Backbone interact. energy: 2.469 local terms energy: -265.362301 where: bonds (distance) C4'-P energy: -56.105 bonds (distance) P-C4' energy: -43.074 flat angles C4'-P-C4' energy: -58.946 flat angles P-C4'-P energy: -35.589 tors. eta vs tors. theta energy: -71.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -813.677639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.677639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.677639 (E_RNA) where: Base-Base interactions energy: -561.771 where: short stacking energy: -269.296 Base-Backbone interact. energy: -1.610 local terms energy: -250.296815 where: bonds (distance) C4'-P energy: -40.052 bonds (distance) P-C4' energy: -47.615 flat angles C4'-P-C4' energy: -56.296 flat angles P-C4'-P energy: -31.165 tors. eta vs tors. theta energy: -75.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -698.016434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.016434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.016434 (E_RNA) where: Base-Base interactions energy: -468.120 where: short stacking energy: -212.061 Base-Backbone interact. energy: -2.212 local terms energy: -227.684821 where: bonds (distance) C4'-P energy: -46.028 bonds (distance) P-C4' energy: -41.526 flat angles C4'-P-C4' energy: -42.816 flat angles P-C4'-P energy: -38.775 tors. eta vs tors. theta energy: -58.540 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: 6, replica: 5 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -709.360815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.360815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.360815 (E_RNA) where: Base-Base interactions energy: -474.516 where: short stacking energy: -205.953 Base-Backbone interact. energy: -0.965 local terms energy: -233.880290 where: bonds (distance) C4'-P energy: -44.105 bonds (distance) P-C4' energy: -41.825 flat angles C4'-P-C4' energy: -57.882 flat angles P-C4'-P energy: -31.453 tors. eta vs tors. theta energy: -58.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -535.989744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.989744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.989744 (E_RNA) where: Base-Base interactions energy: -332.923 where: short stacking energy: -157.885 Base-Backbone interact. energy: -1.389 local terms energy: -201.677624 where: bonds (distance) C4'-P energy: -42.478 bonds (distance) P-C4' energy: -52.034 flat angles C4'-P-C4' energy: -37.722 flat angles P-C4'-P energy: -36.796 tors. eta vs tors. theta energy: -32.648 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: 2 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -533.150870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.150870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.150870 (E_RNA) where: Base-Base interactions energy: -342.767 where: short stacking energy: -160.447 Base-Backbone interact. energy: 1.064 local terms energy: -191.448013 where: bonds (distance) C4'-P energy: -43.012 bonds (distance) P-C4' energy: -40.588 flat angles C4'-P-C4' energy: -46.830 flat angles P-C4'-P energy: -26.896 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: 9, replica: 4 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -245.914341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.914341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.914341 (E_RNA) where: Base-Base interactions energy: -101.586 where: short stacking energy: -98.740 Base-Backbone interact. energy: -1.034 local terms energy: -143.294140 where: bonds (distance) C4'-P energy: -35.139 bonds (distance) P-C4' energy: -47.267 flat angles C4'-P-C4' energy: -34.224 flat angles P-C4'-P energy: -26.123 tors. eta vs tors. theta energy: -0.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -218.203988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.203988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.203988 (E_RNA) where: Base-Base interactions energy: -89.047 where: short stacking energy: -64.898 Base-Backbone interact. energy: -1.238 local terms energy: -127.918528 where: bonds (distance) C4'-P energy: -36.936 bonds (distance) P-C4' energy: -37.511 flat angles C4'-P-C4' energy: -47.490 flat angles P-C4'-P energy: -11.935 tors. eta vs tors. theta energy: 5.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -896.738762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.738762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.738762 (E_RNA) where: Base-Base interactions energy: -626.901 where: short stacking energy: -262.124 Base-Backbone interact. energy: -0.499 local terms energy: -269.338438 where: bonds (distance) C4'-P energy: -52.107 bonds (distance) P-C4' energy: -40.488 flat angles C4'-P-C4' energy: -59.684 flat angles P-C4'-P energy: -40.829 tors. eta vs tors. theta energy: -76.230 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: 2, replica: 8 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -853.149033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.149033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.149033 (E_RNA) where: Base-Base interactions energy: -602.821 where: short stacking energy: -258.622 Base-Backbone interact. energy: -2.441 local terms energy: -247.887675 where: bonds (distance) C4'-P energy: -50.858 bonds (distance) P-C4' energy: -46.893 flat angles C4'-P-C4' energy: -51.043 flat angles P-C4'-P energy: -29.592 tors. eta vs tors. theta energy: -69.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -844.439230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.439230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.439230 (E_RNA) where: Base-Base interactions energy: -580.127 where: short stacking energy: -271.261 Base-Backbone interact. energy: -0.995 local terms energy: -263.317665 where: bonds (distance) C4'-P energy: -46.765 bonds (distance) P-C4' energy: -46.197 flat angles C4'-P-C4' energy: -53.099 flat angles P-C4'-P energy: -37.541 tors. eta vs tors. theta energy: -79.715 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: 10 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -789.777239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.777239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.777239 (E_RNA) where: Base-Base interactions energy: -534.440 where: short stacking energy: -245.672 Base-Backbone interact. energy: -2.534 local terms energy: -252.803091 where: bonds (distance) C4'-P energy: -38.446 bonds (distance) P-C4' energy: -51.448 flat angles C4'-P-C4' energy: -52.710 flat angles P-C4'-P energy: -36.941 tors. eta vs tors. theta energy: -73.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -720.350357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.350357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.350357 (E_RNA) where: Base-Base interactions energy: -487.008 where: short stacking energy: -208.716 Base-Backbone interact. energy: -0.208 local terms energy: -233.134531 where: bonds (distance) C4'-P energy: -47.863 bonds (distance) P-C4' energy: -49.136 flat angles C4'-P-C4' energy: -46.235 flat angles P-C4'-P energy: -29.866 tors. eta vs tors. theta energy: -60.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -655.461331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.461331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.461331 (E_RNA) where: Base-Base interactions energy: -439.879 where: short stacking energy: -188.126 Base-Backbone interact. energy: -0.517 local terms energy: -215.065022 where: bonds (distance) C4'-P energy: -40.420 bonds (distance) P-C4' energy: -51.928 flat angles C4'-P-C4' energy: -44.207 flat angles P-C4'-P energy: -28.687 tors. eta vs tors. theta energy: -49.823 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: 470 Temperature: 1.200000 Total energy: -573.758327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.758327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.758327 (E_RNA) where: Base-Base interactions energy: -367.207 where: short stacking energy: -173.334 Base-Backbone interact. energy: 0.949 local terms energy: -207.500230 where: bonds (distance) C4'-P energy: -33.537 bonds (distance) P-C4' energy: -53.827 flat angles C4'-P-C4' energy: -48.347 flat angles P-C4'-P energy: -24.953 tors. eta vs tors. theta energy: -46.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -557.154492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.154492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.154492 (E_RNA) where: Base-Base interactions energy: -357.938 where: short stacking energy: -160.137 Base-Backbone interact. energy: -1.373 local terms energy: -197.843448 where: bonds (distance) C4'-P energy: -47.677 bonds (distance) P-C4' energy: -43.663 flat angles C4'-P-C4' energy: -50.905 flat angles P-C4'-P energy: -27.245 tors. eta vs tors. theta energy: -28.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -257.924443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.924443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.924443 (E_RNA) where: Base-Base interactions energy: -103.783 where: short stacking energy: -73.481 Base-Backbone interact. energy: -1.104 local terms energy: -153.037440 where: bonds (distance) C4'-P energy: -40.131 bonds (distance) P-C4' energy: -45.621 flat angles C4'-P-C4' energy: -43.011 flat angles P-C4'-P energy: -18.648 tors. eta vs tors. theta energy: -5.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -254.435736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.435736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.435736 (E_RNA) where: Base-Base interactions energy: -103.347 where: short stacking energy: -82.246 Base-Backbone interact. energy: 0.210 local terms energy: -151.298737 where: bonds (distance) C4'-P energy: -43.754 bonds (distance) P-C4' energy: -38.737 flat angles C4'-P-C4' energy: -34.305 flat angles P-C4'-P energy: -22.523 tors. eta vs tors. theta energy: -11.980 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: 1, replica: 3 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -895.980917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.980917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.980917 (E_RNA) where: Base-Base interactions energy: -615.972 where: short stacking energy: -267.974 Base-Backbone interact. energy: -0.758 local terms energy: -279.250902 where: bonds (distance) C4'-P energy: -53.063 bonds (distance) P-C4' energy: -55.685 flat angles C4'-P-C4' energy: -60.844 flat angles P-C4'-P energy: -32.868 tors. eta vs tors. theta energy: -76.791 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: 471 Temperature: 0.950000 Total energy: -854.569492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.569492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.569492 (E_RNA) where: Base-Base interactions energy: -593.392 where: short stacking energy: -233.589 Base-Backbone interact. energy: 0.777 local terms energy: -261.954459 where: bonds (distance) C4'-P energy: -59.077 bonds (distance) P-C4' energy: -46.273 flat angles C4'-P-C4' energy: -54.393 flat angles P-C4'-P energy: -39.740 tors. eta vs tors. theta energy: -62.471 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: 3, replica: 9 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -810.616803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.616803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.616803 (E_RNA) where: Base-Base interactions energy: -546.576 where: short stacking energy: -248.166 Base-Backbone interact. energy: -2.135 local terms energy: -261.905904 where: bonds (distance) C4'-P energy: -49.918 bonds (distance) P-C4' energy: -46.479 flat angles C4'-P-C4' energy: -54.917 flat angles P-C4'-P energy: -34.027 tors. eta vs tors. theta energy: -76.565 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: 10 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -783.090396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.090396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.090396 (E_RNA) where: Base-Base interactions energy: -529.411 where: short stacking energy: -228.868 Base-Backbone interact. energy: -1.654 local terms energy: -252.025048 where: bonds (distance) C4'-P energy: -38.440 bonds (distance) P-C4' energy: -52.401 flat angles C4'-P-C4' energy: -57.410 flat angles P-C4'-P energy: -33.551 tors. eta vs tors. theta energy: -70.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -697.279447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.279447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.279447 (E_RNA) where: Base-Base interactions energy: -479.787 where: short stacking energy: -219.911 Base-Backbone interact. energy: -0.286 local terms energy: -217.206267 where: bonds (distance) C4'-P energy: -41.829 bonds (distance) P-C4' energy: -38.905 flat angles C4'-P-C4' energy: -45.509 flat angles P-C4'-P energy: -30.822 tors. eta vs tors. theta energy: -60.141 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: 471 Temperature: 1.150000 Total energy: -626.218689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.218689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.218689 (E_RNA) where: Base-Base interactions energy: -422.600 where: short stacking energy: -182.216 Base-Backbone interact. energy: -1.171 local terms energy: -202.447136 where: bonds (distance) C4'-P energy: -36.798 bonds (distance) P-C4' energy: -56.119 flat angles C4'-P-C4' energy: -32.911 flat angles P-C4'-P energy: -29.706 tors. eta vs tors. theta energy: -46.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -533.014092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.014092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.014092 (E_RNA) where: Base-Base interactions energy: -324.655 where: short stacking energy: -171.888 Base-Backbone interact. energy: 1.403 local terms energy: -209.761745 where: bonds (distance) C4'-P energy: -34.176 bonds (distance) P-C4' energy: -45.450 flat angles C4'-P-C4' energy: -48.626 flat angles P-C4'-P energy: -36.136 tors. eta vs tors. theta energy: -45.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -527.568253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.568253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.568253 (E_RNA) where: Base-Base interactions energy: -329.749 where: short stacking energy: -152.969 Base-Backbone interact. energy: -1.421 local terms energy: -196.397540 where: bonds (distance) C4'-P energy: -40.777 bonds (distance) P-C4' energy: -52.231 flat angles C4'-P-C4' energy: -48.420 flat angles P-C4'-P energy: -21.593 tors. eta vs tors. theta energy: -33.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -249.502363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.502363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.502363 (E_RNA) where: Base-Base interactions energy: -87.870 where: short stacking energy: -71.629 Base-Backbone interact. energy: 0.452 local terms energy: -162.083902 where: bonds (distance) C4'-P energy: -46.265 bonds (distance) P-C4' energy: -47.751 flat angles C4'-P-C4' energy: -39.314 flat angles P-C4'-P energy: -30.481 tors. eta vs tors. theta energy: 1.727 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: 4 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -244.454839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.454839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.454839 (E_RNA) where: Base-Base interactions energy: -89.872 where: short stacking energy: -76.328 Base-Backbone interact. energy: 4.980 local terms energy: -159.562833 where: bonds (distance) C4'-P energy: -42.621 bonds (distance) P-C4' energy: -49.251 flat angles C4'-P-C4' energy: -40.969 flat angles P-C4'-P energy: -21.568 tors. eta vs tors. theta energy: -5.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -870.499635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.499635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.499635 (E_RNA) where: Base-Base interactions energy: -612.240 where: short stacking energy: -249.289 Base-Backbone interact. energy: -0.198 local terms energy: -258.061576 where: bonds (distance) C4'-P energy: -49.317 bonds (distance) P-C4' energy: -46.771 flat angles C4'-P-C4' energy: -62.082 flat angles P-C4'-P energy: -28.739 tors. eta vs tors. theta energy: -71.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -875.339645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.339645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.339645 (E_RNA) where: Base-Base interactions energy: -601.504 where: short stacking energy: -255.269 Base-Backbone interact. energy: -0.359 local terms energy: -273.476795 where: bonds (distance) C4'-P energy: -54.086 bonds (distance) P-C4' energy: -49.846 flat angles C4'-P-C4' energy: -58.956 flat angles P-C4'-P energy: -38.778 tors. eta vs tors. theta energy: -71.811 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: 9 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -839.539065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.539065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.539065 (E_RNA) where: Base-Base interactions energy: -555.981 where: short stacking energy: -245.453 Base-Backbone interact. energy: -0.807 local terms energy: -282.751515 where: bonds (distance) C4'-P energy: -51.604 bonds (distance) P-C4' energy: -56.088 flat angles C4'-P-C4' energy: -60.845 flat angles P-C4'-P energy: -44.771 tors. eta vs tors. theta energy: -69.443 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: 10 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -791.701310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.701310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.701310 (E_RNA) where: Base-Base interactions energy: -521.019 where: short stacking energy: -248.601 Base-Backbone interact. energy: -1.358 local terms energy: -269.324504 where: bonds (distance) C4'-P energy: -50.820 bonds (distance) P-C4' energy: -50.682 flat angles C4'-P-C4' energy: -59.710 flat angles P-C4'-P energy: -39.927 tors. eta vs tors. theta energy: -68.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -728.434887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.434887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.434887 (E_RNA) where: Base-Base interactions energy: -508.432 where: short stacking energy: -223.904 Base-Backbone interact. energy: -0.858 local terms energy: -219.144464 where: bonds (distance) C4'-P energy: -40.150 bonds (distance) P-C4' energy: -35.514 flat angles C4'-P-C4' energy: -54.219 flat angles P-C4'-P energy: -29.229 tors. eta vs tors. theta energy: -60.032 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: 472 Temperature: 1.150000 Total energy: -600.618528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.618528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.618528 (E_RNA) where: Base-Base interactions energy: -382.154 where: short stacking energy: -177.299 Base-Backbone interact. energy: 1.149 local terms energy: -219.613509 where: bonds (distance) C4'-P energy: -51.057 bonds (distance) P-C4' energy: -41.395 flat angles C4'-P-C4' energy: -52.120 flat angles P-C4'-P energy: -31.993 tors. eta vs tors. theta energy: -43.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -562.710546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.710546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.710546 (E_RNA) where: Base-Base interactions energy: -347.856 where: short stacking energy: -159.620 Base-Backbone interact. energy: 1.770 local terms energy: -216.625093 where: bonds (distance) C4'-P energy: -45.767 bonds (distance) P-C4' energy: -46.947 flat angles C4'-P-C4' energy: -50.765 flat angles P-C4'-P energy: -35.159 tors. eta vs tors. theta energy: -37.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -501.814827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.814827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.814827 (E_RNA) where: Base-Base interactions energy: -325.069 where: short stacking energy: -164.906 Base-Backbone interact. energy: -0.577 local terms energy: -176.169019 where: bonds (distance) C4'-P energy: -49.124 bonds (distance) P-C4' energy: -31.010 flat angles C4'-P-C4' energy: -47.319 flat angles P-C4'-P energy: -20.971 tors. eta vs tors. theta energy: -27.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -243.455229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.455229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.455229 (E_RNA) where: Base-Base interactions energy: -76.265 where: short stacking energy: -62.908 Base-Backbone interact. energy: -0.515 local terms energy: -166.674360 where: bonds (distance) C4'-P energy: -53.990 bonds (distance) P-C4' energy: -46.480 flat angles C4'-P-C4' energy: -35.702 flat angles P-C4'-P energy: -31.962 tors. eta vs tors. theta energy: 1.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -206.515009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.515009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.515009 (E_RNA) where: Base-Base interactions energy: -63.975 where: short stacking energy: -50.678 Base-Backbone interact. energy: -1.259 local terms energy: -141.280819 where: bonds (distance) C4'-P energy: -45.999 bonds (distance) P-C4' energy: -43.217 flat angles C4'-P-C4' energy: -36.708 flat angles P-C4'-P energy: -19.440 tors. eta vs tors. theta energy: 4.083 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: 8 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -862.592826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.592826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.592826 (E_RNA) where: Base-Base interactions energy: -597.860 where: short stacking energy: -242.649 Base-Backbone interact. energy: -2.437 local terms energy: -262.296071 where: bonds (distance) C4'-P energy: -45.305 bonds (distance) P-C4' energy: -54.236 flat angles C4'-P-C4' energy: -58.278 flat angles P-C4'-P energy: -40.426 tors. eta vs tors. theta energy: -64.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -878.308438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.308438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.308438 (E_RNA) where: Base-Base interactions energy: -616.396 where: short stacking energy: -256.193 Base-Backbone interact. energy: -0.042 local terms energy: -261.869793 where: bonds (distance) C4'-P energy: -57.012 bonds (distance) P-C4' energy: -51.262 flat angles C4'-P-C4' energy: -53.333 flat angles P-C4'-P energy: -28.089 tors. eta vs tors. theta energy: -72.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -842.064275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.064275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.064275 (E_RNA) where: Base-Base interactions energy: -573.068 where: short stacking energy: -267.843 Base-Backbone interact. energy: -1.116 local terms energy: -267.881027 where: bonds (distance) C4'-P energy: -43.033 bonds (distance) P-C4' energy: -50.764 flat angles C4'-P-C4' energy: -59.472 flat angles P-C4'-P energy: -38.975 tors. eta vs tors. theta energy: -75.636 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: 5 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -780.232882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.232882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.232882 (E_RNA) where: Base-Base interactions energy: -518.296 where: short stacking energy: -228.963 Base-Backbone interact. energy: 1.084 local terms energy: -263.020751 where: bonds (distance) C4'-P energy: -48.825 bonds (distance) P-C4' energy: -50.202 flat angles C4'-P-C4' energy: -54.118 flat angles P-C4'-P energy: -35.800 tors. eta vs tors. theta energy: -74.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -718.137273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.137273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.137273 (E_RNA) where: Base-Base interactions energy: -478.447 where: short stacking energy: -206.695 Base-Backbone interact. energy: -0.620 local terms energy: -239.070652 where: bonds (distance) C4'-P energy: -43.968 bonds (distance) P-C4' energy: -48.912 flat angles C4'-P-C4' energy: -51.413 flat angles P-C4'-P energy: -32.345 tors. eta vs tors. theta energy: -62.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -592.303754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.303754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.303754 (E_RNA) where: Base-Base interactions energy: -383.816 where: short stacking energy: -171.957 Base-Backbone interact. energy: 5.898 local terms energy: -214.385868 where: bonds (distance) C4'-P energy: -41.397 bonds (distance) P-C4' energy: -51.444 flat angles C4'-P-C4' energy: -50.019 flat angles P-C4'-P energy: -35.835 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: 7, replica: 2 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -563.472796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.472796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.472796 (E_RNA) where: Base-Base interactions energy: -360.969 where: short stacking energy: -167.850 Base-Backbone interact. energy: -0.303 local terms energy: -202.201013 where: bonds (distance) C4'-P energy: -37.127 bonds (distance) P-C4' energy: -53.008 flat angles C4'-P-C4' energy: -44.933 flat angles P-C4'-P energy: -28.237 tors. eta vs tors. theta energy: -38.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -491.149633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.149633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.149633 (E_RNA) where: Base-Base interactions energy: -306.045 where: short stacking energy: -132.784 Base-Backbone interact. energy: -0.613 local terms energy: -184.491585 where: bonds (distance) C4'-P energy: -39.496 bonds (distance) P-C4' energy: -51.367 flat angles C4'-P-C4' energy: -39.271 flat angles P-C4'-P energy: -31.588 tors. eta vs tors. theta energy: -22.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -277.293518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.293518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.293518 (E_RNA) where: Base-Base interactions energy: -109.842 where: short stacking energy: -78.192 Base-Backbone interact. energy: -1.046 local terms energy: -166.405322 where: bonds (distance) C4'-P energy: -45.102 bonds (distance) P-C4' energy: -49.149 flat angles C4'-P-C4' energy: -39.368 flat angles P-C4'-P energy: -22.421 tors. eta vs tors. theta energy: -10.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -227.504984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.504984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.504984 (E_RNA) where: Base-Base interactions energy: -99.580 where: short stacking energy: -81.167 Base-Backbone interact. energy: 1.147 local terms energy: -129.072312 where: bonds (distance) C4'-P energy: -31.225 bonds (distance) P-C4' energy: -44.149 flat angles C4'-P-C4' energy: -43.899 flat angles P-C4'-P energy: -9.821 tors. eta vs tors. theta energy: 0.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -905.023828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.023828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.023828 (E_RNA) where: Base-Base interactions energy: -606.050 where: short stacking energy: -262.176 Base-Backbone interact. energy: -1.493 local terms energy: -297.480649 where: bonds (distance) C4'-P energy: -57.806 bonds (distance) P-C4' energy: -56.535 flat angles C4'-P-C4' energy: -58.814 flat angles P-C4'-P energy: -42.674 tors. eta vs tors. theta energy: -81.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -841.605656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.605656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.605656 (E_RNA) where: Base-Base interactions energy: -585.572 where: short stacking energy: -245.203 Base-Backbone interact. energy: 0.843 local terms energy: -256.876059 where: bonds (distance) C4'-P energy: -56.632 bonds (distance) P-C4' energy: -39.996 flat angles C4'-P-C4' energy: -57.359 flat angles P-C4'-P energy: -39.951 tors. eta vs tors. theta energy: -62.939 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: 3, replica: 9 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -837.607691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.607691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.607691 (E_RNA) where: Base-Base interactions energy: -570.872 where: short stacking energy: -252.438 Base-Backbone interact. energy: -2.283 local terms energy: -264.452908 where: bonds (distance) C4'-P energy: -47.029 bonds (distance) P-C4' energy: -54.549 flat angles C4'-P-C4' energy: -52.710 flat angles P-C4'-P energy: -37.143 tors. eta vs tors. theta energy: -73.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -771.509196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.509196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.509196 (E_RNA) where: Base-Base interactions energy: -525.236 where: short stacking energy: -236.224 Base-Backbone interact. energy: -0.810 local terms energy: -245.462512 where: bonds (distance) C4'-P energy: -52.697 bonds (distance) P-C4' energy: -49.470 flat angles C4'-P-C4' energy: -43.253 flat angles P-C4'-P energy: -31.638 tors. eta vs tors. theta energy: -68.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -684.548752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.548752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.548752 (E_RNA) where: Base-Base interactions energy: -454.794 where: short stacking energy: -201.977 Base-Backbone interact. energy: -1.871 local terms energy: -227.884421 where: bonds (distance) C4'-P energy: -44.394 bonds (distance) P-C4' energy: -48.508 flat angles C4'-P-C4' energy: -49.381 flat angles P-C4'-P energy: -32.700 tors. eta vs tors. theta energy: -52.901 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: 6, replica: 6 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -582.226227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.226227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.226227 (E_RNA) where: Base-Base interactions energy: -358.264 where: short stacking energy: -173.447 Base-Backbone interact. energy: -0.297 local terms energy: -223.665146 where: bonds (distance) C4'-P energy: -44.049 bonds (distance) P-C4' energy: -53.763 flat angles C4'-P-C4' energy: -51.947 flat angles P-C4'-P energy: -30.888 tors. eta vs tors. theta energy: -43.019 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: 474 Temperature: 1.200000 Total energy: -521.456707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.456707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.456707 (E_RNA) where: Base-Base interactions energy: -318.298 where: short stacking energy: -164.488 Base-Backbone interact. energy: -0.919 local terms energy: -202.239250 where: bonds (distance) C4'-P energy: -46.366 bonds (distance) P-C4' energy: -40.087 flat angles C4'-P-C4' energy: -50.921 flat angles P-C4'-P energy: -26.442 tors. eta vs tors. theta energy: -38.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -498.126316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.126316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.126316 (E_RNA) where: Base-Base interactions energy: -312.593 where: short stacking energy: -135.232 Base-Backbone interact. energy: -1.330 local terms energy: -184.203266 where: bonds (distance) C4'-P energy: -51.588 bonds (distance) P-C4' energy: -44.416 flat angles C4'-P-C4' energy: -38.127 flat angles P-C4'-P energy: -27.302 tors. eta vs tors. theta energy: -22.769 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: 9, replica: 4 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -249.429956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.429956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.429956 (E_RNA) where: Base-Base interactions energy: -98.851 where: short stacking energy: -84.266 Base-Backbone interact. energy: 3.305 local terms energy: -153.884088 where: bonds (distance) C4'-P energy: -35.972 bonds (distance) P-C4' energy: -48.639 flat angles C4'-P-C4' energy: -38.070 flat angles P-C4'-P energy: -23.576 tors. eta vs tors. theta energy: -7.627 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: 474 Temperature: 1.350000 Total energy: -274.217447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.217447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.217447 (E_RNA) where: Base-Base interactions energy: -129.775 where: short stacking energy: -89.957 Base-Backbone interact. energy: 2.791 local terms energy: -147.234262 where: bonds (distance) C4'-P energy: -36.303 bonds (distance) P-C4' energy: -45.472 flat angles C4'-P-C4' energy: -37.932 flat angles P-C4'-P energy: -20.865 tors. eta vs tors. theta energy: -6.662 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: 3 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -903.451448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.451448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.451448 (E_RNA) where: Base-Base interactions energy: -612.193 where: short stacking energy: -276.619 Base-Backbone interact. energy: -1.230 local terms energy: -290.029263 where: bonds (distance) C4'-P energy: -53.499 bonds (distance) P-C4' energy: -53.244 flat angles C4'-P-C4' energy: -62.736 flat angles P-C4'-P energy: -41.315 tors. eta vs tors. theta energy: -79.235 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: 8 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -853.711464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.711464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.711464 (E_RNA) where: Base-Base interactions energy: -593.823 where: short stacking energy: -251.393 Base-Backbone interact. energy: -1.155 local terms energy: -258.733226 where: bonds (distance) C4'-P energy: -42.729 bonds (distance) P-C4' energy: -53.252 flat angles C4'-P-C4' energy: -55.992 flat angles P-C4'-P energy: -36.992 tors. eta vs tors. theta energy: -69.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -825.358151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.358151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.358151 (E_RNA) where: Base-Base interactions energy: -571.073 where: short stacking energy: -257.724 Base-Backbone interact. energy: 0.921 local terms energy: -255.206021 where: bonds (distance) C4'-P energy: -44.680 bonds (distance) P-C4' energy: -46.412 flat angles C4'-P-C4' energy: -60.313 flat angles P-C4'-P energy: -33.866 tors. eta vs tors. theta energy: -69.936 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: 5 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -771.945412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.945412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.945412 (E_RNA) where: Base-Base interactions energy: -518.533 where: short stacking energy: -233.289 Base-Backbone interact. energy: 0.381 local terms energy: -253.792930 where: bonds (distance) C4'-P energy: -50.381 bonds (distance) P-C4' energy: -48.563 flat angles C4'-P-C4' energy: -42.243 flat angles P-C4'-P energy: -42.180 tors. eta vs tors. theta energy: -70.425 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: 10 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -696.269349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.269349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.269349 (E_RNA) where: Base-Base interactions energy: -449.826 where: short stacking energy: -222.489 Base-Backbone interact. energy: -0.444 local terms energy: -245.999076 where: bonds (distance) C4'-P energy: -52.963 bonds (distance) P-C4' energy: -49.638 flat angles C4'-P-C4' energy: -53.494 flat angles P-C4'-P energy: -39.145 tors. eta vs tors. theta energy: -50.759 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: 2 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -568.693516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.693516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.693516 (E_RNA) where: Base-Base interactions energy: -362.685 where: short stacking energy: -168.644 Base-Backbone interact. energy: 0.152 local terms energy: -206.160297 where: bonds (distance) C4'-P energy: -54.092 bonds (distance) P-C4' energy: -48.559 flat angles C4'-P-C4' energy: -41.391 flat angles P-C4'-P energy: -25.424 tors. eta vs tors. theta energy: -36.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -573.787702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.787702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.787702 (E_RNA) where: Base-Base interactions energy: -363.109 where: short stacking energy: -177.426 Base-Backbone interact. energy: -0.906 local terms energy: -209.772679 where: bonds (distance) C4'-P energy: -43.021 bonds (distance) P-C4' energy: -39.533 flat angles C4'-P-C4' energy: -45.861 flat angles P-C4'-P energy: -31.912 tors. eta vs tors. theta energy: -49.446 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: 1 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -515.752280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.752280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.752280 (E_RNA) where: Base-Base interactions energy: -326.078 where: short stacking energy: -153.792 Base-Backbone interact. energy: -0.952 local terms energy: -188.722381 where: bonds (distance) C4'-P energy: -33.480 bonds (distance) P-C4' energy: -47.215 flat angles C4'-P-C4' energy: -52.318 flat angles P-C4'-P energy: -22.050 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: 9, replica: 4 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -250.844536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.844536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.844536 (E_RNA) where: Base-Base interactions energy: -101.156 where: short stacking energy: -77.232 Base-Backbone interact. energy: 2.924 local terms energy: -152.612382 where: bonds (distance) C4'-P energy: -42.539 bonds (distance) P-C4' energy: -43.933 flat angles C4'-P-C4' energy: -41.827 flat angles P-C4'-P energy: -23.419 tors. eta vs tors. theta energy: -0.894 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: 10, replica: 7 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -266.102095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.102095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.102095 (E_RNA) where: Base-Base interactions energy: -110.288 where: short stacking energy: -74.198 Base-Backbone interact. energy: 0.451 local terms energy: -156.264751 where: bonds (distance) C4'-P energy: -40.818 bonds (distance) P-C4' energy: -53.579 flat angles C4'-P-C4' energy: -29.871 flat angles P-C4'-P energy: -23.999 tors. eta vs tors. theta energy: -7.998 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: 3 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -911.304319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.304319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.304319 (E_RNA) where: Base-Base interactions energy: -638.649 where: short stacking energy: -279.020 Base-Backbone interact. energy: -0.485 local terms energy: -272.169662 where: bonds (distance) C4'-P energy: -47.661 bonds (distance) P-C4' energy: -55.660 flat angles C4'-P-C4' energy: -57.610 flat angles P-C4'-P energy: -34.422 tors. eta vs tors. theta energy: -76.817 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: 476 Temperature: 0.950000 Total energy: -856.227982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.227982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.227982 (E_RNA) where: Base-Base interactions energy: -584.123 where: short stacking energy: -254.029 Base-Backbone interact. energy: -0.050 local terms energy: -272.055693 where: bonds (distance) C4'-P energy: -47.714 bonds (distance) P-C4' energy: -53.873 flat angles C4'-P-C4' energy: -59.265 flat angles P-C4'-P energy: -41.924 tors. eta vs tors. theta energy: -69.280 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: 9 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -828.093546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.093546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.093546 (E_RNA) where: Base-Base interactions energy: -567.390 where: short stacking energy: -258.377 Base-Backbone interact. energy: -0.443 local terms energy: -260.261013 where: bonds (distance) C4'-P energy: -45.423 bonds (distance) P-C4' energy: -40.362 flat angles C4'-P-C4' energy: -57.145 flat angles P-C4'-P energy: -41.544 tors. eta vs tors. theta energy: -75.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -764.331044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.331044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.331044 (E_RNA) where: Base-Base interactions energy: -507.673 where: short stacking energy: -232.429 Base-Backbone interact. energy: -0.386 local terms energy: -256.272416 where: bonds (distance) C4'-P energy: -43.408 bonds (distance) P-C4' energy: -48.568 flat angles C4'-P-C4' energy: -57.731 flat angles P-C4'-P energy: -32.822 tors. eta vs tors. theta energy: -73.743 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: 5, replica: 10 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -705.314050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.314050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.314050 (E_RNA) where: Base-Base interactions energy: -468.671 where: short stacking energy: -211.275 Base-Backbone interact. energy: -0.697 local terms energy: -235.945721 where: bonds (distance) C4'-P energy: -42.186 bonds (distance) P-C4' energy: -49.284 flat angles C4'-P-C4' energy: -54.231 flat angles P-C4'-P energy: -30.885 tors. eta vs tors. theta energy: -59.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -575.684116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.684116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.684116 (E_RNA) where: Base-Base interactions energy: -373.550 where: short stacking energy: -178.055 Base-Backbone interact. energy: -0.470 local terms energy: -201.664307 where: bonds (distance) C4'-P energy: -41.494 bonds (distance) P-C4' energy: -50.132 flat angles C4'-P-C4' energy: -49.573 flat angles P-C4'-P energy: -24.170 tors. eta vs tors. theta energy: -36.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -545.220564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.220564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.220564 (E_RNA) where: Base-Base interactions energy: -312.379 where: short stacking energy: -157.542 Base-Backbone interact. energy: -0.733 local terms energy: -232.108608 where: bonds (distance) C4'-P energy: -52.392 bonds (distance) P-C4' energy: -54.322 flat angles C4'-P-C4' energy: -48.602 flat angles P-C4'-P energy: -37.047 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: 8, replica: 6 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -533.410821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.410821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.410821 (E_RNA) where: Base-Base interactions energy: -341.411 where: short stacking energy: -155.961 Base-Backbone interact. energy: 0.390 local terms energy: -192.389876 where: bonds (distance) C4'-P energy: -47.203 bonds (distance) P-C4' energy: -56.031 flat angles C4'-P-C4' energy: -42.131 flat angles P-C4'-P energy: -26.633 tors. eta vs tors. theta energy: -20.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -315.958502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.958502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.958502 (E_RNA) where: Base-Base interactions energy: -147.110 where: short stacking energy: -80.596 Base-Backbone interact. energy: -1.467 local terms energy: -167.381644 where: bonds (distance) C4'-P energy: -44.586 bonds (distance) P-C4' energy: -46.434 flat angles C4'-P-C4' energy: -46.626 flat angles P-C4'-P energy: -26.206 tors. eta vs tors. theta energy: -3.529 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: 4 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -240.083504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.083504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.083504 (E_RNA) where: Base-Base interactions energy: -107.497 where: short stacking energy: -55.105 Base-Backbone interact. energy: 2.712 local terms energy: -135.298096 where: bonds (distance) C4'-P energy: -35.539 bonds (distance) P-C4' energy: -41.977 flat angles C4'-P-C4' energy: -41.134 flat angles P-C4'-P energy: -23.451 tors. eta vs tors. theta energy: 6.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -898.245940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.245940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.245940 (E_RNA) where: Base-Base interactions energy: -627.398 where: short stacking energy: -264.855 Base-Backbone interact. energy: -2.132 local terms energy: -268.715541 where: bonds (distance) C4'-P energy: -42.825 bonds (distance) P-C4' energy: -53.612 flat angles C4'-P-C4' energy: -56.031 flat angles P-C4'-P energy: -39.924 tors. eta vs tors. theta energy: -76.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -856.015582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.015582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.015582 (E_RNA) where: Base-Base interactions energy: -585.026 where: short stacking energy: -228.412 Base-Backbone interact. energy: -0.509 local terms energy: -270.480695 where: bonds (distance) C4'-P energy: -54.484 bonds (distance) P-C4' energy: -52.622 flat angles C4'-P-C4' energy: -56.908 flat angles P-C4'-P energy: -38.924 tors. eta vs tors. theta energy: -67.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -819.006032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.006032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.006032 (E_RNA) where: Base-Base interactions energy: -555.459 where: short stacking energy: -255.032 Base-Backbone interact. energy: -0.119 local terms energy: -263.427733 where: bonds (distance) C4'-P energy: -50.110 bonds (distance) P-C4' energy: -54.473 flat angles C4'-P-C4' energy: -48.377 flat angles P-C4'-P energy: -39.481 tors. eta vs tors. theta energy: -70.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -750.720294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.720294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.720294 (E_RNA) where: Base-Base interactions energy: -503.389 where: short stacking energy: -217.344 Base-Backbone interact. energy: -0.934 local terms energy: -246.398070 where: bonds (distance) C4'-P energy: -48.997 bonds (distance) P-C4' energy: -51.037 flat angles C4'-P-C4' energy: -57.548 flat angles P-C4'-P energy: -24.473 tors. eta vs tors. theta energy: -64.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -680.662847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.662847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.662847 (E_RNA) where: Base-Base interactions energy: -447.419 where: short stacking energy: -183.770 Base-Backbone interact. energy: 0.813 local terms energy: -234.056158 where: bonds (distance) C4'-P energy: -54.871 bonds (distance) P-C4' energy: -51.428 flat angles C4'-P-C4' energy: -52.619 flat angles P-C4'-P energy: -27.101 tors. eta vs tors. theta energy: -48.037 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: 6, replica: 2 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -579.838337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.838337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.838337 (E_RNA) where: Base-Base interactions energy: -361.085 where: short stacking energy: -159.056 Base-Backbone interact. energy: -0.324 local terms energy: -218.429641 where: bonds (distance) C4'-P energy: -47.606 bonds (distance) P-C4' energy: -52.491 flat angles C4'-P-C4' energy: -47.862 flat angles P-C4'-P energy: -29.278 tors. eta vs tors. theta energy: -41.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -534.253907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.253907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.253907 (E_RNA) where: Base-Base interactions energy: -339.807 where: short stacking energy: -154.353 Base-Backbone interact. energy: -1.268 local terms energy: -193.179434 where: bonds (distance) C4'-P energy: -41.518 bonds (distance) P-C4' energy: -42.117 flat angles C4'-P-C4' energy: -38.822 flat angles P-C4'-P energy: -32.532 tors. eta vs tors. theta energy: -38.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -576.636568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.636568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.636568 (E_RNA) where: Base-Base interactions energy: -355.884 where: short stacking energy: -180.461 Base-Backbone interact. energy: -0.821 local terms energy: -219.931629 where: bonds (distance) C4'-P energy: -37.162 bonds (distance) P-C4' energy: -50.620 flat angles C4'-P-C4' energy: -42.674 flat angles P-C4'-P energy: -31.719 tors. eta vs tors. theta energy: -57.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -302.745799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.745799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.745799 (E_RNA) where: Base-Base interactions energy: -140.052 where: short stacking energy: -85.691 Base-Backbone interact. energy: -0.991 local terms energy: -161.702382 where: bonds (distance) C4'-P energy: -39.063 bonds (distance) P-C4' energy: -46.750 flat angles C4'-P-C4' energy: -41.460 flat angles P-C4'-P energy: -27.769 tors. eta vs tors. theta energy: -6.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -235.002287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.002287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.002287 (E_RNA) where: Base-Base interactions energy: -97.051 where: short stacking energy: -74.533 Base-Backbone interact. energy: 0.081 local terms energy: -138.031949 where: bonds (distance) C4'-P energy: -41.431 bonds (distance) P-C4' energy: -48.148 flat angles C4'-P-C4' energy: -29.518 flat angles P-C4'-P energy: -20.718 tors. eta vs tors. theta energy: 1.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -897.152452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.152452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.152452 (E_RNA) where: Base-Base interactions energy: -619.440 where: short stacking energy: -263.040 Base-Backbone interact. energy: -1.674 local terms energy: -276.037721 where: bonds (distance) C4'-P energy: -48.111 bonds (distance) P-C4' energy: -53.059 flat angles C4'-P-C4' energy: -57.085 flat angles P-C4'-P energy: -41.873 tors. eta vs tors. theta energy: -75.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -861.221101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.221101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.221101 (E_RNA) where: Base-Base interactions energy: -595.594 where: short stacking energy: -248.201 Base-Backbone interact. energy: -1.841 local terms energy: -263.785867 where: bonds (distance) C4'-P energy: -49.393 bonds (distance) P-C4' energy: -49.185 flat angles C4'-P-C4' energy: -58.338 flat angles P-C4'-P energy: -40.719 tors. eta vs tors. theta energy: -66.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -839.704126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.704126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.704126 (E_RNA) where: Base-Base interactions energy: -564.949 where: short stacking energy: -250.987 Base-Backbone interact. energy: 0.829 local terms energy: -275.584828 where: bonds (distance) C4'-P energy: -54.449 bonds (distance) P-C4' energy: -54.768 flat angles C4'-P-C4' energy: -56.457 flat angles P-C4'-P energy: -33.629 tors. eta vs tors. theta energy: -76.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -758.313692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.313692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.313692 (E_RNA) where: Base-Base interactions energy: -509.208 where: short stacking energy: -229.505 Base-Backbone interact. energy: -2.743 local terms energy: -246.362326 where: bonds (distance) C4'-P energy: -52.834 bonds (distance) P-C4' energy: -50.986 flat angles C4'-P-C4' energy: -47.194 flat angles P-C4'-P energy: -30.150 tors. eta vs tors. theta energy: -65.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -620.832204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.832204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.832204 (E_RNA) where: Base-Base interactions energy: -413.746 where: short stacking energy: -191.230 Base-Backbone interact. energy: 0.345 local terms energy: -207.431161 where: bonds (distance) C4'-P energy: -40.398 bonds (distance) P-C4' energy: -44.461 flat angles C4'-P-C4' energy: -50.375 flat angles P-C4'-P energy: -35.025 tors. eta vs tors. theta energy: -37.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -618.789036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.789036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.789036 (E_RNA) where: Base-Base interactions energy: -402.023 where: short stacking energy: -192.364 Base-Backbone interact. energy: 0.195 local terms energy: -216.960811 where: bonds (distance) C4'-P energy: -42.108 bonds (distance) P-C4' energy: -43.554 flat angles C4'-P-C4' energy: -51.889 flat angles P-C4'-P energy: -39.878 tors. eta vs tors. theta energy: -39.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -550.047674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.047674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.047674 (E_RNA) where: Base-Base interactions energy: -340.445 where: short stacking energy: -154.461 Base-Backbone interact. energy: -0.359 local terms energy: -209.243503 where: bonds (distance) C4'-P energy: -47.525 bonds (distance) P-C4' energy: -49.286 flat angles C4'-P-C4' energy: -42.311 flat angles P-C4'-P energy: -25.894 tors. eta vs tors. theta energy: -44.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -505.667582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.667582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.667582 (E_RNA) where: Base-Base interactions energy: -305.716 where: short stacking energy: -139.270 Base-Backbone interact. energy: -1.360 local terms energy: -198.591996 where: bonds (distance) C4'-P energy: -39.142 bonds (distance) P-C4' energy: -46.471 flat angles C4'-P-C4' energy: -49.230 flat angles P-C4'-P energy: -30.811 tors. eta vs tors. theta energy: -32.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -300.908563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.908563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.908563 (E_RNA) where: Base-Base interactions energy: -134.639 where: short stacking energy: -95.743 Base-Backbone interact. energy: -0.223 local terms energy: -166.046807 where: bonds (distance) C4'-P energy: -52.939 bonds (distance) P-C4' energy: -42.608 flat angles C4'-P-C4' energy: -38.242 flat angles P-C4'-P energy: -17.542 tors. eta vs tors. theta energy: -14.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -245.078765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.078765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.078765 (E_RNA) where: Base-Base interactions energy: -111.369 where: short stacking energy: -59.431 Base-Backbone interact. energy: -0.602 local terms energy: -133.107403 where: bonds (distance) C4'-P energy: -45.651 bonds (distance) P-C4' energy: -45.628 flat angles C4'-P-C4' energy: -29.987 flat angles P-C4'-P energy: -13.780 tors. eta vs tors. theta energy: 1.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -915.402873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.402873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.402873 (E_RNA) where: Base-Base interactions energy: -628.635 where: short stacking energy: -263.340 Base-Backbone interact. energy: -1.768 local terms energy: -285.000290 where: bonds (distance) C4'-P energy: -48.957 bonds (distance) P-C4' energy: -53.810 flat angles C4'-P-C4' energy: -67.156 flat angles P-C4'-P energy: -35.025 tors. eta vs tors. theta energy: -80.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -864.339011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.339011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.339011 (E_RNA) where: Base-Base interactions energy: -598.578 where: short stacking energy: -249.727 Base-Backbone interact. energy: -1.261 local terms energy: -264.500111 where: bonds (distance) C4'-P energy: -48.738 bonds (distance) P-C4' energy: -53.937 flat angles C4'-P-C4' energy: -56.651 flat angles P-C4'-P energy: -40.936 tors. eta vs tors. theta energy: -64.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -830.210515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.210515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.210515 (E_RNA) where: Base-Base interactions energy: -561.598 where: short stacking energy: -245.009 Base-Backbone interact. energy: 0.107 local terms energy: -268.719666 where: bonds (distance) C4'-P energy: -50.220 bonds (distance) P-C4' energy: -56.980 flat angles C4'-P-C4' energy: -52.945 flat angles P-C4'-P energy: -38.228 tors. eta vs tors. theta energy: -70.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -752.453817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.453817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.453817 (E_RNA) where: Base-Base interactions energy: -485.362 where: short stacking energy: -224.231 Base-Backbone interact. energy: -1.752 local terms energy: -265.340790 where: bonds (distance) C4'-P energy: -57.591 bonds (distance) P-C4' energy: -44.089 flat angles C4'-P-C4' energy: -55.337 flat angles P-C4'-P energy: -38.189 tors. eta vs tors. theta energy: -70.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -648.940381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.940381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.940381 (E_RNA) where: Base-Base interactions energy: -424.121 where: short stacking energy: -198.895 Base-Backbone interact. energy: -1.132 local terms energy: -223.687034 where: bonds (distance) C4'-P energy: -44.134 bonds (distance) P-C4' energy: -51.168 flat angles C4'-P-C4' energy: -50.687 flat angles P-C4'-P energy: -31.408 tors. eta vs tors. theta energy: -46.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -561.995978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.995978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.995978 (E_RNA) where: Base-Base interactions energy: -362.421 where: short stacking energy: -163.892 Base-Backbone interact. energy: -1.054 local terms energy: -198.521236 where: bonds (distance) C4'-P energy: -36.085 bonds (distance) P-C4' energy: -51.480 flat angles C4'-P-C4' energy: -44.466 flat angles P-C4'-P energy: -27.677 tors. eta vs tors. theta energy: -38.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -662.045903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.045903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.045903 (E_RNA) where: Base-Base interactions energy: -447.422 where: short stacking energy: -179.433 Base-Backbone interact. energy: -0.262 local terms energy: -214.361914 where: bonds (distance) C4'-P energy: -49.901 bonds (distance) P-C4' energy: -44.992 flat angles C4'-P-C4' energy: -45.310 flat angles P-C4'-P energy: -20.696 tors. eta vs tors. theta energy: -53.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -533.818484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.818484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.818484 (E_RNA) where: Base-Base interactions energy: -334.608 where: short stacking energy: -155.965 Base-Backbone interact. energy: 0.362 local terms energy: -199.572588 where: bonds (distance) C4'-P energy: -49.550 bonds (distance) P-C4' energy: -41.852 flat angles C4'-P-C4' energy: -49.186 flat angles P-C4'-P energy: -25.403 tors. eta vs tors. theta energy: -33.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -294.575922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.575922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.575922 (E_RNA) where: Base-Base interactions energy: -147.054 where: short stacking energy: -99.652 Base-Backbone interact. energy: -1.758 local terms energy: -145.764227 where: bonds (distance) C4'-P energy: -33.683 bonds (distance) P-C4' energy: -37.996 flat angles C4'-P-C4' energy: -41.654 flat angles P-C4'-P energy: -22.420 tors. eta vs tors. theta energy: -10.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -225.499130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.499130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.499130 (E_RNA) where: Base-Base interactions energy: -75.386 where: short stacking energy: -66.052 Base-Backbone interact. energy: -0.993 local terms energy: -149.120396 where: bonds (distance) C4'-P energy: -42.418 bonds (distance) P-C4' energy: -48.584 flat angles C4'-P-C4' energy: -33.899 flat angles P-C4'-P energy: -21.838 tors. eta vs tors. theta energy: -2.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -926.789047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.789047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.789047 (E_RNA) where: Base-Base interactions energy: -654.748 where: short stacking energy: -268.905 Base-Backbone interact. energy: -2.003 local terms energy: -270.038241 where: bonds (distance) C4'-P energy: -47.088 bonds (distance) P-C4' energy: -51.421 flat angles C4'-P-C4' energy: -57.301 flat angles P-C4'-P energy: -37.862 tors. eta vs tors. theta energy: -76.367 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: 8 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -863.098884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.098884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.098884 (E_RNA) where: Base-Base interactions energy: -607.605 where: short stacking energy: -259.355 Base-Backbone interact. energy: 0.271 local terms energy: -255.764931 where: bonds (distance) C4'-P energy: -55.994 bonds (distance) P-C4' energy: -53.226 flat angles C4'-P-C4' energy: -51.193 flat angles P-C4'-P energy: -30.322 tors. eta vs tors. theta energy: -65.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -842.291876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.291876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.291876 (E_RNA) where: Base-Base interactions energy: -579.389 where: short stacking energy: -264.514 Base-Backbone interact. energy: -1.652 local terms energy: -261.251424 where: bonds (distance) C4'-P energy: -49.038 bonds (distance) P-C4' energy: -46.332 flat angles C4'-P-C4' energy: -55.252 flat angles P-C4'-P energy: -36.677 tors. eta vs tors. theta energy: -73.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -772.395558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.395558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.395558 (E_RNA) where: Base-Base interactions energy: -528.812 where: short stacking energy: -239.547 Base-Backbone interact. energy: -0.653 local terms energy: -242.931246 where: bonds (distance) C4'-P energy: -40.212 bonds (distance) P-C4' energy: -49.863 flat angles C4'-P-C4' energy: -56.040 flat angles P-C4'-P energy: -28.420 tors. eta vs tors. theta energy: -68.395 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: 2 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -665.586963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.586963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.586963 (E_RNA) where: Base-Base interactions energy: -430.438 where: short stacking energy: -212.831 Base-Backbone interact. energy: -1.594 local terms energy: -233.555260 where: bonds (distance) C4'-P energy: -54.528 bonds (distance) P-C4' energy: -47.456 flat angles C4'-P-C4' energy: -42.892 flat angles P-C4'-P energy: -29.320 tors. eta vs tors. theta energy: -59.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -579.389998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.389998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.389998 (E_RNA) where: Base-Base interactions energy: -380.504 where: short stacking energy: -175.366 Base-Backbone interact. energy: -2.010 local terms energy: -196.876383 where: bonds (distance) C4'-P energy: -40.437 bonds (distance) P-C4' energy: -43.439 flat angles C4'-P-C4' energy: -46.888 flat angles P-C4'-P energy: -31.108 tors. eta vs tors. theta energy: -35.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -650.201884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.201884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.201884 (E_RNA) where: Base-Base interactions energy: -434.768 where: short stacking energy: -193.319 Base-Backbone interact. energy: 5.630 local terms energy: -221.064186 where: bonds (distance) C4'-P energy: -43.110 bonds (distance) P-C4' energy: -42.824 flat angles C4'-P-C4' energy: -56.821 flat angles P-C4'-P energy: -32.354 tors. eta vs tors. theta energy: -45.955 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: 1 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -535.370157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.370157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.370157 (E_RNA) where: Base-Base interactions energy: -336.894 where: short stacking energy: -157.537 Base-Backbone interact. energy: 0.369 local terms energy: -198.845570 where: bonds (distance) C4'-P energy: -36.577 bonds (distance) P-C4' energy: -48.713 flat angles C4'-P-C4' energy: -44.313 flat angles P-C4'-P energy: -27.223 tors. eta vs tors. theta energy: -42.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -255.493121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.493121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.493121 (E_RNA) where: Base-Base interactions energy: -104.220 where: short stacking energy: -80.066 Base-Backbone interact. energy: -0.047 local terms energy: -151.226865 where: bonds (distance) C4'-P energy: -42.938 bonds (distance) P-C4' energy: -49.473 flat angles C4'-P-C4' energy: -40.416 flat angles P-C4'-P energy: -18.731 tors. eta vs tors. theta energy: 0.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -235.716822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.716822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.716822 (E_RNA) where: Base-Base interactions energy: -105.981 where: short stacking energy: -75.670 Base-Backbone interact. energy: -0.222 local terms energy: -129.513622 where: bonds (distance) C4'-P energy: -37.367 bonds (distance) P-C4' energy: -34.079 flat angles C4'-P-C4' energy: -35.684 flat angles P-C4'-P energy: -21.741 tors. eta vs tors. theta energy: -0.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -916.324544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.324544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.324544 (E_RNA) where: Base-Base interactions energy: -643.237 where: short stacking energy: -261.544 Base-Backbone interact. energy: -0.372 local terms energy: -272.715037 where: bonds (distance) C4'-P energy: -55.169 bonds (distance) P-C4' energy: -54.523 flat angles C4'-P-C4' energy: -53.163 flat angles P-C4'-P energy: -33.787 tors. eta vs tors. theta energy: -76.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -866.178693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.178693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.178693 (E_RNA) where: Base-Base interactions energy: -607.003 where: short stacking energy: -258.785 Base-Backbone interact. energy: -0.694 local terms energy: -258.482149 where: bonds (distance) C4'-P energy: -41.759 bonds (distance) P-C4' energy: -55.812 flat angles C4'-P-C4' energy: -58.067 flat angles P-C4'-P energy: -39.253 tors. eta vs tors. theta energy: -63.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -836.121983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.121983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.121983 (E_RNA) where: Base-Base interactions energy: -569.610 where: short stacking energy: -251.582 Base-Backbone interact. energy: -0.162 local terms energy: -266.349320 where: bonds (distance) C4'-P energy: -48.322 bonds (distance) P-C4' energy: -49.733 flat angles C4'-P-C4' energy: -55.684 flat angles P-C4'-P energy: -33.848 tors. eta vs tors. theta energy: -78.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -756.770628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.770628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.770628 (E_RNA) where: Base-Base interactions energy: -514.069 where: short stacking energy: -226.809 Base-Backbone interact. energy: -1.276 local terms energy: -241.426060 where: bonds (distance) C4'-P energy: -39.545 bonds (distance) P-C4' energy: -56.346 flat angles C4'-P-C4' energy: -41.767 flat angles P-C4'-P energy: -37.666 tors. eta vs tors. theta energy: -66.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -625.288786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.288786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.288786 (E_RNA) where: Base-Base interactions energy: -400.638 where: short stacking energy: -194.044 Base-Backbone interact. energy: -1.544 local terms energy: -223.106792 where: bonds (distance) C4'-P energy: -49.432 bonds (distance) P-C4' energy: -43.655 flat angles C4'-P-C4' energy: -49.147 flat angles P-C4'-P energy: -34.027 tors. eta vs tors. theta energy: -46.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -689.695815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.695815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.695815 (E_RNA) where: Base-Base interactions energy: -464.022 where: short stacking energy: -203.703 Base-Backbone interact. energy: -0.088 local terms energy: -225.585675 where: bonds (distance) C4'-P energy: -41.878 bonds (distance) P-C4' energy: -46.500 flat angles C4'-P-C4' energy: -50.825 flat angles P-C4'-P energy: -33.146 tors. eta vs tors. theta energy: -53.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -567.313249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.313249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.313249 (E_RNA) where: Base-Base interactions energy: -353.242 where: short stacking energy: -172.507 Base-Backbone interact. energy: -0.579 local terms energy: -213.492374 where: bonds (distance) C4'-P energy: -47.088 bonds (distance) P-C4' energy: -49.382 flat angles C4'-P-C4' energy: -52.199 flat angles P-C4'-P energy: -22.649 tors. eta vs tors. theta energy: -42.174 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: 1 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -528.174747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.174747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.174747 (E_RNA) where: Base-Base interactions energy: -335.673 where: short stacking energy: -152.833 Base-Backbone interact. energy: -0.226 local terms energy: -192.276057 where: bonds (distance) C4'-P energy: -43.233 bonds (distance) P-C4' energy: -51.290 flat angles C4'-P-C4' energy: -42.121 flat angles P-C4'-P energy: -25.946 tors. eta vs tors. theta energy: -29.687 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: 4 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -265.570429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.570429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.570429 (E_RNA) where: Base-Base interactions energy: -104.626 where: short stacking energy: -73.223 Base-Backbone interact. energy: -0.528 local terms energy: -160.416783 where: bonds (distance) C4'-P energy: -51.366 bonds (distance) P-C4' energy: -46.093 flat angles C4'-P-C4' energy: -34.527 flat angles P-C4'-P energy: -32.155 tors. eta vs tors. theta energy: 3.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -228.788307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.788307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.788307 (E_RNA) where: Base-Base interactions energy: -81.534 where: short stacking energy: -82.586 Base-Backbone interact. energy: 4.822 local terms energy: -152.076452 where: bonds (distance) C4'-P energy: -35.656 bonds (distance) P-C4' energy: -47.586 flat angles C4'-P-C4' energy: -44.416 flat angles P-C4'-P energy: -25.225 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: 3 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -923.792629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.792629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.792629 (E_RNA) where: Base-Base interactions energy: -635.471 where: short stacking energy: -264.010 Base-Backbone interact. energy: -1.265 local terms energy: -287.057057 where: bonds (distance) C4'-P energy: -51.665 bonds (distance) P-C4' energy: -58.603 flat angles C4'-P-C4' energy: -57.406 flat angles P-C4'-P energy: -37.838 tors. eta vs tors. theta energy: -81.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -861.238296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.238296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.238296 (E_RNA) where: Base-Base interactions energy: -607.699 where: short stacking energy: -262.962 Base-Backbone interact. energy: -1.806 local terms energy: -251.733591 where: bonds (distance) C4'-P energy: -46.052 bonds (distance) P-C4' energy: -50.993 flat angles C4'-P-C4' energy: -48.016 flat angles P-C4'-P energy: -28.226 tors. eta vs tors. theta energy: -78.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -833.793317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.793317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.793317 (E_RNA) where: Base-Base interactions energy: -574.869 where: short stacking energy: -259.520 Base-Backbone interact. energy: -0.912 local terms energy: -258.012010 where: bonds (distance) C4'-P energy: -42.547 bonds (distance) P-C4' energy: -53.220 flat angles C4'-P-C4' energy: -48.970 flat angles P-C4'-P energy: -36.533 tors. eta vs tors. theta energy: -76.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -736.121622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.121622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.121622 (E_RNA) where: Base-Base interactions energy: -505.983 where: short stacking energy: -241.272 Base-Backbone interact. energy: -0.794 local terms energy: -229.345069 where: bonds (distance) C4'-P energy: -38.570 bonds (distance) P-C4' energy: -51.304 flat angles C4'-P-C4' energy: -55.056 flat angles P-C4'-P energy: -27.135 tors. eta vs tors. theta energy: -57.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -645.456490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.456490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.456490 (E_RNA) where: Base-Base interactions energy: -433.189 where: short stacking energy: -204.493 Base-Backbone interact. energy: -1.931 local terms energy: -210.336628 where: bonds (distance) C4'-P energy: -37.959 bonds (distance) P-C4' energy: -46.520 flat angles C4'-P-C4' energy: -43.664 flat angles P-C4'-P energy: -26.125 tors. eta vs tors. theta energy: -56.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -603.318509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.318509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.318509 (E_RNA) where: Base-Base interactions energy: -392.666 where: short stacking energy: -176.565 Base-Backbone interact. energy: 3.677 local terms energy: -214.329551 where: bonds (distance) C4'-P energy: -40.590 bonds (distance) P-C4' energy: -44.882 flat angles C4'-P-C4' energy: -53.906 flat angles P-C4'-P energy: -30.071 tors. eta vs tors. theta energy: -44.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -561.932818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.932818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.932818 (E_RNA) where: Base-Base interactions energy: -357.991 where: short stacking energy: -177.284 Base-Backbone interact. energy: -0.721 local terms energy: -203.220634 where: bonds (distance) C4'-P energy: -39.450 bonds (distance) P-C4' energy: -51.169 flat angles C4'-P-C4' energy: -41.289 flat angles P-C4'-P energy: -26.814 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: 8, replica: 1 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -494.458838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.458838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.458838 (E_RNA) where: Base-Base interactions energy: -303.307 where: short stacking energy: -133.518 Base-Backbone interact. energy: 2.729 local terms energy: -193.880450 where: bonds (distance) C4'-P energy: -39.228 bonds (distance) P-C4' energy: -49.027 flat angles C4'-P-C4' energy: -42.483 flat angles P-C4'-P energy: -33.057 tors. eta vs tors. theta energy: -30.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -255.813781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.813781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.813781 (E_RNA) where: Base-Base interactions energy: -103.828 where: short stacking energy: -65.269 Base-Backbone interact. energy: -1.158 local terms energy: -150.827728 where: bonds (distance) C4'-P energy: -43.242 bonds (distance) P-C4' energy: -36.314 flat angles C4'-P-C4' energy: -43.384 flat angles P-C4'-P energy: -26.388 tors. eta vs tors. theta energy: -1.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -246.084291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.084291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.084291 (E_RNA) where: Base-Base interactions energy: -94.607 where: short stacking energy: -64.335 Base-Backbone interact. energy: -0.084 local terms energy: -151.393278 where: bonds (distance) C4'-P energy: -40.582 bonds (distance) P-C4' energy: -48.359 flat angles C4'-P-C4' energy: -43.830 flat angles P-C4'-P energy: -23.062 tors. eta vs tors. theta energy: 4.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -918.360782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.360782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.360782 (E_RNA) where: Base-Base interactions energy: -646.205 where: short stacking energy: -260.671 Base-Backbone interact. energy: 2.477 local terms energy: -274.632886 where: bonds (distance) C4'-P energy: -51.883 bonds (distance) P-C4' energy: -53.885 flat angles C4'-P-C4' energy: -60.431 flat angles P-C4'-P energy: -33.496 tors. eta vs tors. theta energy: -74.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -879.107692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.107692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.107692 (E_RNA) where: Base-Base interactions energy: -600.977 where: short stacking energy: -281.711 Base-Backbone interact. energy: 1.784 local terms energy: -279.914284 where: bonds (distance) C4'-P energy: -47.539 bonds (distance) P-C4' energy: -54.157 flat angles C4'-P-C4' energy: -54.799 flat angles P-C4'-P energy: -38.610 tors. eta vs tors. theta energy: -84.811 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: 8 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -841.078799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.078799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.078799 (E_RNA) where: Base-Base interactions energy: -559.709 where: short stacking energy: -242.637 Base-Backbone interact. energy: 0.341 local terms energy: -281.710787 where: bonds (distance) C4'-P energy: -54.319 bonds (distance) P-C4' energy: -57.660 flat angles C4'-P-C4' energy: -57.705 flat angles P-C4'-P energy: -42.880 tors. eta vs tors. theta energy: -69.147 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: 5 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -776.318486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.318486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.318486 (E_RNA) where: Base-Base interactions energy: -511.265 where: short stacking energy: -220.020 Base-Backbone interact. energy: -2.339 local terms energy: -262.714088 where: bonds (distance) C4'-P energy: -50.168 bonds (distance) P-C4' energy: -55.629 flat angles C4'-P-C4' energy: -50.458 flat angles P-C4'-P energy: -38.205 tors. eta vs tors. theta energy: -68.255 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: 10 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -617.896519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.896519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.896519 (E_RNA) where: Base-Base interactions energy: -399.378 where: short stacking energy: -181.670 Base-Backbone interact. energy: 1.860 local terms energy: -220.378276 where: bonds (distance) C4'-P energy: -44.040 bonds (distance) P-C4' energy: -47.684 flat angles C4'-P-C4' energy: -53.161 flat angles P-C4'-P energy: -34.526 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: 6, replica: 6 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -608.176806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.176806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.176806 (E_RNA) where: Base-Base interactions energy: -382.376 where: short stacking energy: -164.902 Base-Backbone interact. energy: -0.373 local terms energy: -225.427302 where: bonds (distance) C4'-P energy: -48.459 bonds (distance) P-C4' energy: -50.268 flat angles C4'-P-C4' energy: -53.597 flat angles P-C4'-P energy: -28.362 tors. eta vs tors. theta energy: -44.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -565.607962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.607962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.607962 (E_RNA) where: Base-Base interactions energy: -347.035 where: short stacking energy: -162.667 Base-Backbone interact. energy: -0.860 local terms energy: -217.712829 where: bonds (distance) C4'-P energy: -51.251 bonds (distance) P-C4' energy: -42.019 flat angles C4'-P-C4' energy: -52.397 flat angles P-C4'-P energy: -30.334 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: 8, replica: 1 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -515.325779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.325779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.325779 (E_RNA) where: Base-Base interactions energy: -320.470 where: short stacking energy: -155.644 Base-Backbone interact. energy: -1.381 local terms energy: -193.474783 where: bonds (distance) C4'-P energy: -42.196 bonds (distance) P-C4' energy: -36.876 flat angles C4'-P-C4' energy: -43.542 flat angles P-C4'-P energy: -32.529 tors. eta vs tors. theta energy: -38.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -234.123036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.123036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.123036 (E_RNA) where: Base-Base interactions energy: -69.813 where: short stacking energy: -69.571 Base-Backbone interact. energy: -2.373 local terms energy: -161.936865 where: bonds (distance) C4'-P energy: -44.955 bonds (distance) P-C4' energy: -50.668 flat angles C4'-P-C4' energy: -40.389 flat angles P-C4'-P energy: -33.245 tors. eta vs tors. theta energy: 7.321 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: 4 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -217.837284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.837284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.837284 (E_RNA) where: Base-Base interactions energy: -86.152 where: short stacking energy: -59.867 Base-Backbone interact. energy: 0.570 local terms energy: -132.254853 where: bonds (distance) C4'-P energy: -38.751 bonds (distance) P-C4' energy: -46.874 flat angles C4'-P-C4' energy: -35.231 flat angles P-C4'-P energy: -14.540 tors. eta vs tors. theta energy: 3.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -911.873548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.873548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.873548 (E_RNA) where: Base-Base interactions energy: -621.282 where: short stacking energy: -275.864 Base-Backbone interact. energy: 0.984 local terms energy: -291.575855 where: bonds (distance) C4'-P energy: -52.491 bonds (distance) P-C4' energy: -56.345 flat angles C4'-P-C4' energy: -61.848 flat angles P-C4'-P energy: -43.053 tors. eta vs tors. theta energy: -77.838 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: 9 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -845.604356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.604356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.604356 (E_RNA) where: Base-Base interactions energy: -582.071 where: short stacking energy: -271.676 Base-Backbone interact. energy: 0.132 local terms energy: -263.665674 where: bonds (distance) C4'-P energy: -46.977 bonds (distance) P-C4' energy: -48.158 flat angles C4'-P-C4' energy: -58.741 flat angles P-C4'-P energy: -37.366 tors. eta vs tors. theta energy: -72.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -852.007688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.007688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.007688 (E_RNA) where: Base-Base interactions energy: -571.660 where: short stacking energy: -236.936 Base-Backbone interact. energy: 0.731 local terms energy: -281.079199 where: bonds (distance) C4'-P energy: -56.325 bonds (distance) P-C4' energy: -57.363 flat angles C4'-P-C4' energy: -61.140 flat angles P-C4'-P energy: -37.587 tors. eta vs tors. theta energy: -68.664 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: 5 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -792.289934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.289934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.289934 (E_RNA) where: Base-Base interactions energy: -533.606 where: short stacking energy: -240.542 Base-Backbone interact. energy: -0.453 local terms energy: -258.230060 where: bonds (distance) C4'-P energy: -46.938 bonds (distance) P-C4' energy: -48.781 flat angles C4'-P-C4' energy: -50.423 flat angles P-C4'-P energy: -37.533 tors. eta vs tors. theta energy: -74.556 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: 10 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -628.904895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.904895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.904895 (E_RNA) where: Base-Base interactions energy: -410.154 where: short stacking energy: -197.290 Base-Backbone interact. energy: -0.981 local terms energy: -217.770461 where: bonds (distance) C4'-P energy: -40.927 bonds (distance) P-C4' energy: -46.753 flat angles C4'-P-C4' energy: -47.956 flat angles P-C4'-P energy: -33.415 tors. eta vs tors. theta energy: -48.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -606.187874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.187874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.187874 (E_RNA) where: Base-Base interactions energy: -374.926 where: short stacking energy: -179.001 Base-Backbone interact. energy: -0.492 local terms energy: -230.769572 where: bonds (distance) C4'-P energy: -39.799 bonds (distance) P-C4' energy: -46.716 flat angles C4'-P-C4' energy: -59.339 flat angles P-C4'-P energy: -38.060 tors. eta vs tors. theta energy: -46.855 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: 2 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -543.450028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.450028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.450028 (E_RNA) where: Base-Base interactions energy: -331.948 where: short stacking energy: -166.578 Base-Backbone interact. energy: -0.963 local terms energy: -210.539417 where: bonds (distance) C4'-P energy: -50.619 bonds (distance) P-C4' energy: -41.509 flat angles C4'-P-C4' energy: -48.310 flat angles P-C4'-P energy: -35.049 tors. eta vs tors. theta energy: -35.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -488.494028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.494028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.494028 (E_RNA) where: Base-Base interactions energy: -291.375 where: short stacking energy: -124.707 Base-Backbone interact. energy: 0.254 local terms energy: -197.373530 where: bonds (distance) C4'-P energy: -48.081 bonds (distance) P-C4' energy: -46.056 flat angles C4'-P-C4' energy: -47.409 flat angles P-C4'-P energy: -29.407 tors. eta vs tors. theta energy: -26.420 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: 9, replica: 4 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -233.293135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.293135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.293135 (E_RNA) where: Base-Base interactions energy: -81.329 where: short stacking energy: -63.146 Base-Backbone interact. energy: -0.214 local terms energy: -151.750145 where: bonds (distance) C4'-P energy: -39.955 bonds (distance) P-C4' energy: -54.537 flat angles C4'-P-C4' energy: -38.389 flat angles P-C4'-P energy: -19.273 tors. eta vs tors. theta energy: 0.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -253.023772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.023772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.023772 (E_RNA) where: Base-Base interactions energy: -103.919 where: short stacking energy: -76.646 Base-Backbone interact. energy: 5.701 local terms energy: -154.806223 where: bonds (distance) C4'-P energy: -40.093 bonds (distance) P-C4' energy: -41.863 flat angles C4'-P-C4' energy: -35.688 flat angles P-C4'-P energy: -33.027 tors. eta vs tors. theta energy: -4.135 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: 3 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -901.778419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.778419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.778419 (E_RNA) where: Base-Base interactions energy: -622.918 where: short stacking energy: -255.171 Base-Backbone interact. energy: -2.662 local terms energy: -276.198793 where: bonds (distance) C4'-P energy: -49.634 bonds (distance) P-C4' energy: -53.637 flat angles C4'-P-C4' energy: -50.729 flat angles P-C4'-P energy: -44.972 tors. eta vs tors. theta energy: -77.227 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: 8 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -863.622575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.622575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.622575 (E_RNA) where: Base-Base interactions energy: -611.474 where: short stacking energy: -254.253 Base-Backbone interact. energy: -1.248 local terms energy: -250.900768 where: bonds (distance) C4'-P energy: -48.868 bonds (distance) P-C4' energy: -46.891 flat angles C4'-P-C4' energy: -50.098 flat angles P-C4'-P energy: -34.854 tors. eta vs tors. theta energy: -70.190 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: 9 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -827.058782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.058782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.058782 (E_RNA) where: Base-Base interactions energy: -564.204 where: short stacking energy: -250.103 Base-Backbone interact. energy: -1.290 local terms energy: -261.564839 where: bonds (distance) C4'-P energy: -47.962 bonds (distance) P-C4' energy: -47.244 flat angles C4'-P-C4' energy: -51.322 flat angles P-C4'-P energy: -42.208 tors. eta vs tors. theta energy: -72.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -775.753695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.753695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.753695 (E_RNA) where: Base-Base interactions energy: -527.894 where: short stacking energy: -236.724 Base-Backbone interact. energy: -2.117 local terms energy: -245.743047 where: bonds (distance) C4'-P energy: -49.996 bonds (distance) P-C4' energy: -40.169 flat angles C4'-P-C4' energy: -52.556 flat angles P-C4'-P energy: -42.015 tors. eta vs tors. theta energy: -61.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -675.063087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.063087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.063087 (E_RNA) where: Base-Base interactions energy: -434.702 where: short stacking energy: -207.079 Base-Backbone interact. energy: -1.869 local terms energy: -238.491746 where: bonds (distance) C4'-P energy: -41.860 bonds (distance) P-C4' energy: -52.199 flat angles C4'-P-C4' energy: -58.386 flat angles P-C4'-P energy: -28.071 tors. eta vs tors. theta energy: -57.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -588.642614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.642614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.642614 (E_RNA) where: Base-Base interactions energy: -367.429 where: short stacking energy: -186.458 Base-Backbone interact. energy: 1.510 local terms energy: -222.723700 where: bonds (distance) C4'-P energy: -45.999 bonds (distance) P-C4' energy: -44.152 flat angles C4'-P-C4' energy: -53.127 flat angles P-C4'-P energy: -30.138 tors. eta vs tors. theta energy: -49.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -594.638848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.638848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.638848 (E_RNA) where: Base-Base interactions energy: -396.075 where: short stacking energy: -188.199 Base-Backbone interact. energy: -1.535 local terms energy: -197.028832 where: bonds (distance) C4'-P energy: -42.676 bonds (distance) P-C4' energy: -30.259 flat angles C4'-P-C4' energy: -48.619 flat angles P-C4'-P energy: -29.344 tors. eta vs tors. theta energy: -46.130 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: 1 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -513.773571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.773571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.773571 (E_RNA) where: Base-Base interactions energy: -309.183 where: short stacking energy: -151.894 Base-Backbone interact. energy: -0.206 local terms energy: -204.383612 where: bonds (distance) C4'-P energy: -41.572 bonds (distance) P-C4' energy: -41.942 flat angles C4'-P-C4' energy: -52.297 flat angles P-C4'-P energy: -30.647 tors. eta vs tors. theta energy: -37.926 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: 9, replica: 4 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -308.213422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.213422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.213422 (E_RNA) where: Base-Base interactions energy: -132.433 where: short stacking energy: -90.134 Base-Backbone interact. energy: 1.259 local terms energy: -177.038937 where: bonds (distance) C4'-P energy: -44.811 bonds (distance) P-C4' energy: -52.161 flat angles C4'-P-C4' energy: -47.633 flat angles P-C4'-P energy: -24.085 tors. eta vs tors. theta energy: -8.349 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: 485 Temperature: 1.350000 Total energy: -224.426765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.426765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.426765 (E_RNA) where: Base-Base interactions energy: -85.792 where: short stacking energy: -60.703 Base-Backbone interact. energy: 2.605 local terms energy: -141.239784 where: bonds (distance) C4'-P energy: -51.089 bonds (distance) P-C4' energy: -45.430 flat angles C4'-P-C4' energy: -33.810 flat angles P-C4'-P energy: -18.156 tors. eta vs tors. theta energy: 7.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -869.930591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.930591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.930591 (E_RNA) where: Base-Base interactions energy: -598.572 where: short stacking energy: -250.899 Base-Backbone interact. energy: -2.228 local terms energy: -269.130049 where: bonds (distance) C4'-P energy: -49.076 bonds (distance) P-C4' energy: -50.514 flat angles C4'-P-C4' energy: -51.235 flat angles P-C4'-P energy: -45.669 tors. eta vs tors. theta energy: -72.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -904.492286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.492286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.492286 (E_RNA) where: Base-Base interactions energy: -642.630 where: short stacking energy: -278.507 Base-Backbone interact. energy: -1.591 local terms energy: -260.271858 where: bonds (distance) C4'-P energy: -47.256 bonds (distance) P-C4' energy: -53.959 flat angles C4'-P-C4' energy: -48.684 flat angles P-C4'-P energy: -36.590 tors. eta vs tors. theta energy: -73.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -837.523919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.523919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.523919 (E_RNA) where: Base-Base interactions energy: -558.243 where: short stacking energy: -251.864 Base-Backbone interact. energy: -0.617 local terms energy: -278.664544 where: bonds (distance) C4'-P energy: -56.692 bonds (distance) P-C4' energy: -51.901 flat angles C4'-P-C4' energy: -58.187 flat angles P-C4'-P energy: -36.896 tors. eta vs tors. theta energy: -74.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -779.325943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.325943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.325943 (E_RNA) where: Base-Base interactions energy: -514.734 where: short stacking energy: -229.457 Base-Backbone interact. energy: 0.611 local terms energy: -265.203369 where: bonds (distance) C4'-P energy: -46.261 bonds (distance) P-C4' energy: -53.652 flat angles C4'-P-C4' energy: -55.575 flat angles P-C4'-P energy: -40.091 tors. eta vs tors. theta energy: -69.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -680.520087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.520087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.520087 (E_RNA) where: Base-Base interactions energy: -441.907 where: short stacking energy: -210.790 Base-Backbone interact. energy: -0.350 local terms energy: -238.263720 where: bonds (distance) C4'-P energy: -39.491 bonds (distance) P-C4' energy: -54.265 flat angles C4'-P-C4' energy: -48.604 flat angles P-C4'-P energy: -38.144 tors. eta vs tors. theta energy: -57.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -592.065981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.065981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.065981 (E_RNA) where: Base-Base interactions energy: -372.620 where: short stacking energy: -163.684 Base-Backbone interact. energy: 0.092 local terms energy: -219.538373 where: bonds (distance) C4'-P energy: -43.379 bonds (distance) P-C4' energy: -53.422 flat angles C4'-P-C4' energy: -48.715 flat angles P-C4'-P energy: -38.225 tors. eta vs tors. theta energy: -35.797 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: 6 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -572.521255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.521255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.521255 (E_RNA) where: Base-Base interactions energy: -351.545 where: short stacking energy: -156.641 Base-Backbone interact. energy: -1.340 local terms energy: -219.635921 where: bonds (distance) C4'-P energy: -41.499 bonds (distance) P-C4' energy: -53.759 flat angles C4'-P-C4' energy: -46.614 flat angles P-C4'-P energy: -30.927 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: 8, replica: 1 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -526.387217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.387217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.387217 (E_RNA) where: Base-Base interactions energy: -340.514 where: short stacking energy: -158.985 Base-Backbone interact. energy: 0.747 local terms energy: -186.620336 where: bonds (distance) C4'-P energy: -35.674 bonds (distance) P-C4' energy: -39.752 flat angles C4'-P-C4' energy: -44.292 flat angles P-C4'-P energy: -28.043 tors. eta vs tors. theta energy: -38.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -227.766534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.766534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.766534 (E_RNA) where: Base-Base interactions energy: -84.359 where: short stacking energy: -69.705 Base-Backbone interact. energy: 0.404 local terms energy: -143.811404 where: bonds (distance) C4'-P energy: -36.510 bonds (distance) P-C4' energy: -51.416 flat angles C4'-P-C4' energy: -31.674 flat angles P-C4'-P energy: -20.558 tors. eta vs tors. theta energy: -3.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -213.685204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.685204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.685204 (E_RNA) where: Base-Base interactions energy: -78.778 where: short stacking energy: -52.291 Base-Backbone interact. energy: -2.562 local terms energy: -132.345073 where: bonds (distance) C4'-P energy: -42.188 bonds (distance) P-C4' energy: -46.912 flat angles C4'-P-C4' energy: -35.063 flat angles P-C4'-P energy: -18.978 tors. eta vs tors. theta energy: 10.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -874.915478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.915478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.915478 (E_RNA) where: Base-Base interactions energy: -617.561 where: short stacking energy: -266.424 Base-Backbone interact. energy: -0.630 local terms energy: -256.724644 where: bonds (distance) C4'-P energy: -48.554 bonds (distance) P-C4' energy: -41.450 flat angles C4'-P-C4' energy: -55.590 flat angles P-C4'-P energy: -38.400 tors. eta vs tors. theta energy: -72.730 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: 3 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -897.812745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.812745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.812745 (E_RNA) where: Base-Base interactions energy: -630.777 where: short stacking energy: -258.752 Base-Backbone interact. energy: 0.599 local terms energy: -267.634636 where: bonds (distance) C4'-P energy: -54.979 bonds (distance) P-C4' energy: -51.376 flat angles C4'-P-C4' energy: -51.874 flat angles P-C4'-P energy: -36.853 tors. eta vs tors. theta energy: -72.553 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: 3, replica: 9 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -832.362122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.362122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.362122 (E_RNA) where: Base-Base interactions energy: -565.746 where: short stacking energy: -250.659 Base-Backbone interact. energy: -0.754 local terms energy: -265.862609 where: bonds (distance) C4'-P energy: -45.362 bonds (distance) P-C4' energy: -48.581 flat angles C4'-P-C4' energy: -62.747 flat angles P-C4'-P energy: -36.924 tors. eta vs tors. theta energy: -72.247 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: 5 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -785.341389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.341389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.341389 (E_RNA) where: Base-Base interactions energy: -526.925 where: short stacking energy: -248.509 Base-Backbone interact. energy: -0.524 local terms energy: -257.892873 where: bonds (distance) C4'-P energy: -48.878 bonds (distance) P-C4' energy: -41.460 flat angles C4'-P-C4' energy: -58.065 flat angles P-C4'-P energy: -35.493 tors. eta vs tors. theta energy: -73.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -660.116420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.116420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.116420 (E_RNA) where: Base-Base interactions energy: -437.139 where: short stacking energy: -204.855 Base-Backbone interact. energy: -0.576 local terms energy: -222.400820 where: bonds (distance) C4'-P energy: -40.181 bonds (distance) P-C4' energy: -48.312 flat angles C4'-P-C4' energy: -49.911 flat angles P-C4'-P energy: -31.720 tors. eta vs tors. theta energy: -52.276 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: 6, replica: 2 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -611.895663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.895663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.895663 (E_RNA) where: Base-Base interactions energy: -397.297 where: short stacking energy: -187.771 Base-Backbone interact. energy: -1.212 local terms energy: -213.386829 where: bonds (distance) C4'-P energy: -48.113 bonds (distance) P-C4' energy: -41.474 flat angles C4'-P-C4' energy: -51.343 flat angles P-C4'-P energy: -26.812 tors. eta vs tors. theta energy: -45.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -565.019372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.019372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.019372 (E_RNA) where: Base-Base interactions energy: -375.196 where: short stacking energy: -174.106 Base-Backbone interact. energy: -0.067 local terms energy: -189.756554 where: bonds (distance) C4'-P energy: -44.117 bonds (distance) P-C4' energy: -41.836 flat angles C4'-P-C4' energy: -42.614 flat angles P-C4'-P energy: -20.434 tors. eta vs tors. theta energy: -40.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -544.638437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.638437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.638437 (E_RNA) where: Base-Base interactions energy: -350.186 where: short stacking energy: -160.732 Base-Backbone interact. energy: -0.128 local terms energy: -194.325276 where: bonds (distance) C4'-P energy: -45.236 bonds (distance) P-C4' energy: -28.835 flat angles C4'-P-C4' energy: -43.666 flat angles P-C4'-P energy: -32.084 tors. eta vs tors. theta energy: -44.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -221.034734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.034734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.034734 (E_RNA) where: Base-Base interactions energy: -92.495 where: short stacking energy: -79.471 Base-Backbone interact. energy: 0.884 local terms energy: -129.423686 where: bonds (distance) C4'-P energy: -42.491 bonds (distance) P-C4' energy: -36.514 flat angles C4'-P-C4' energy: -27.459 flat angles P-C4'-P energy: -27.522 tors. eta vs tors. theta energy: 4.562 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: 7 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -225.518541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.518541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.518541 (E_RNA) where: Base-Base interactions energy: -75.075 where: short stacking energy: -63.648 Base-Backbone interact. energy: 0.568 local terms energy: -151.011958 where: bonds (distance) C4'-P energy: -40.227 bonds (distance) P-C4' energy: -45.162 flat angles C4'-P-C4' energy: -42.097 flat angles P-C4'-P energy: -32.013 tors. eta vs tors. theta energy: 8.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -906.773061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.773061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.773061 (E_RNA) where: Base-Base interactions energy: -627.998 where: short stacking energy: -264.981 Base-Backbone interact. energy: -1.556 local terms energy: -277.218688 where: bonds (distance) C4'-P energy: -53.709 bonds (distance) P-C4' energy: -45.296 flat angles C4'-P-C4' energy: -60.869 flat angles P-C4'-P energy: -39.819 tors. eta vs tors. theta energy: -77.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -863.775939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.775939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.775939 (E_RNA) where: Base-Base interactions energy: -598.762 where: short stacking energy: -249.255 Base-Backbone interact. energy: -1.124 local terms energy: -263.889981 where: bonds (distance) C4'-P energy: -47.759 bonds (distance) P-C4' energy: -51.504 flat angles C4'-P-C4' energy: -54.637 flat angles P-C4'-P energy: -33.291 tors. eta vs tors. theta energy: -76.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -833.759469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.759469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.759469 (E_RNA) where: Base-Base interactions energy: -563.590 where: short stacking energy: -252.492 Base-Backbone interact. energy: 0.111 local terms energy: -270.281380 where: bonds (distance) C4'-P energy: -45.220 bonds (distance) P-C4' energy: -54.279 flat angles C4'-P-C4' energy: -59.293 flat angles P-C4'-P energy: -42.335 tors. eta vs tors. theta energy: -69.154 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: 488 Temperature: 1.050000 Total energy: -764.683255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.683255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.683255 (E_RNA) where: Base-Base interactions energy: -513.882 where: short stacking energy: -231.694 Base-Backbone interact. energy: 0.519 local terms energy: -251.320125 where: bonds (distance) C4'-P energy: -43.080 bonds (distance) P-C4' energy: -46.897 flat angles C4'-P-C4' energy: -49.931 flat angles P-C4'-P energy: -37.848 tors. eta vs tors. theta energy: -73.565 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: 10 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -655.598681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.598681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.598681 (E_RNA) where: Base-Base interactions energy: -428.586 where: short stacking energy: -173.993 Base-Backbone interact. energy: 1.493 local terms energy: -228.504929 where: bonds (distance) C4'-P energy: -44.526 bonds (distance) P-C4' energy: -47.044 flat angles C4'-P-C4' energy: -56.994 flat angles P-C4'-P energy: -36.798 tors. eta vs tors. theta energy: -43.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -601.004977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.004977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.004977 (E_RNA) where: Base-Base interactions energy: -377.379 where: short stacking energy: -172.825 Base-Backbone interact. energy: -1.429 local terms energy: -222.196165 where: bonds (distance) C4'-P energy: -47.804 bonds (distance) P-C4' energy: -49.774 flat angles C4'-P-C4' energy: -46.185 flat angles P-C4'-P energy: -31.041 tors. eta vs tors. theta energy: -47.392 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: 6 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -591.437004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.437004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.437004 (E_RNA) where: Base-Base interactions energy: -383.893 where: short stacking energy: -179.637 Base-Backbone interact. energy: -1.293 local terms energy: -206.250639 where: bonds (distance) C4'-P energy: -37.209 bonds (distance) P-C4' energy: -50.816 flat angles C4'-P-C4' energy: -40.158 flat angles P-C4'-P energy: -33.380 tors. eta vs tors. theta energy: -44.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -542.625194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.625194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.625194 (E_RNA) where: Base-Base interactions energy: -353.706 where: short stacking energy: -146.519 Base-Backbone interact. energy: -0.238 local terms energy: -188.681088 where: bonds (distance) C4'-P energy: -39.560 bonds (distance) P-C4' energy: -43.933 flat angles C4'-P-C4' energy: -45.839 flat angles P-C4'-P energy: -29.971 tors. eta vs tors. theta energy: -29.378 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: 4 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -241.960927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.960927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.960927 (E_RNA) where: Base-Base interactions energy: -74.146 where: short stacking energy: -57.202 Base-Backbone interact. energy: -1.604 local terms energy: -166.210156 where: bonds (distance) C4'-P energy: -51.708 bonds (distance) P-C4' energy: -51.709 flat angles C4'-P-C4' energy: -44.671 flat angles P-C4'-P energy: -26.949 tors. eta vs tors. theta energy: 8.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -222.372139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.372139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.372139 (E_RNA) where: Base-Base interactions energy: -87.723 where: short stacking energy: -64.993 Base-Backbone interact. energy: -1.476 local terms energy: -133.173438 where: bonds (distance) C4'-P energy: -29.991 bonds (distance) P-C4' energy: -36.121 flat angles C4'-P-C4' energy: -37.465 flat angles P-C4'-P energy: -27.417 tors. eta vs tors. theta energy: -2.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -912.870983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.870983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.870983 (E_RNA) where: Base-Base interactions energy: -626.782 where: short stacking energy: -256.751 Base-Backbone interact. energy: 1.098 local terms energy: -287.187053 where: bonds (distance) C4'-P energy: -51.528 bonds (distance) P-C4' energy: -53.157 flat angles C4'-P-C4' energy: -60.018 flat angles P-C4'-P energy: -46.032 tors. eta vs tors. theta energy: -76.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -843.454475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.454475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.454475 (E_RNA) where: Base-Base interactions energy: -570.221 where: short stacking energy: -252.036 Base-Backbone interact. energy: -0.529 local terms energy: -272.704412 where: bonds (distance) C4'-P energy: -47.103 bonds (distance) P-C4' energy: -49.634 flat angles C4'-P-C4' energy: -59.942 flat angles P-C4'-P energy: -43.317 tors. eta vs tors. theta energy: -72.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -858.408901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.408901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.408901 (E_RNA) where: Base-Base interactions energy: -593.951 where: short stacking energy: -247.390 Base-Backbone interact. energy: -1.115 local terms energy: -263.342165 where: bonds (distance) C4'-P energy: -51.495 bonds (distance) P-C4' energy: -45.486 flat angles C4'-P-C4' energy: -52.064 flat angles P-C4'-P energy: -32.722 tors. eta vs tors. theta energy: -81.576 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: 5 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -725.025037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.025037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.025037 (E_RNA) where: Base-Base interactions energy: -466.510 where: short stacking energy: -211.611 Base-Backbone interact. energy: 0.458 local terms energy: -258.973128 where: bonds (distance) C4'-P energy: -48.323 bonds (distance) P-C4' energy: -53.601 flat angles C4'-P-C4' energy: -53.704 flat angles P-C4'-P energy: -42.069 tors. eta vs tors. theta energy: -61.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -612.754562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.754562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.754562 (E_RNA) where: Base-Base interactions energy: -388.347 where: short stacking energy: -177.280 Base-Backbone interact. energy: 1.343 local terms energy: -225.750008 where: bonds (distance) C4'-P energy: -51.319 bonds (distance) P-C4' energy: -53.174 flat angles C4'-P-C4' energy: -55.108 flat angles P-C4'-P energy: -32.626 tors. eta vs tors. theta energy: -33.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -598.431379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.431379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.431379 (E_RNA) where: Base-Base interactions energy: -375.449 where: short stacking energy: -176.357 Base-Backbone interact. energy: -0.587 local terms energy: -222.396288 where: bonds (distance) C4'-P energy: -52.178 bonds (distance) P-C4' energy: -40.081 flat angles C4'-P-C4' energy: -47.282 flat angles P-C4'-P energy: -37.201 tors. eta vs tors. theta energy: -45.655 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: 6 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -573.246661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.246661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.246661 (E_RNA) where: Base-Base interactions energy: -376.653 where: short stacking energy: -169.152 Base-Backbone interact. energy: -0.030 local terms energy: -196.563539 where: bonds (distance) C4'-P energy: -35.224 bonds (distance) P-C4' energy: -42.251 flat angles C4'-P-C4' energy: -51.524 flat angles P-C4'-P energy: -30.965 tors. eta vs tors. theta energy: -36.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -509.526110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.526110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.526110 (E_RNA) where: Base-Base interactions energy: -316.874 where: short stacking energy: -147.048 Base-Backbone interact. energy: 2.709 local terms energy: -195.361609 where: bonds (distance) C4'-P energy: -38.954 bonds (distance) P-C4' energy: -52.131 flat angles C4'-P-C4' energy: -52.974 flat angles P-C4'-P energy: -23.645 tors. eta vs tors. theta energy: -27.659 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: 4 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -260.233194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.233194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.233194 (E_RNA) where: Base-Base interactions energy: -122.865 where: short stacking energy: -79.178 Base-Backbone interact. energy: -1.498 local terms energy: -135.869850 where: bonds (distance) C4'-P energy: -32.054 bonds (distance) P-C4' energy: -43.541 flat angles C4'-P-C4' energy: -40.266 flat angles P-C4'-P energy: -16.146 tors. eta vs tors. theta energy: -3.864 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: 7 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -217.209891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.209891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.209891 (E_RNA) where: Base-Base interactions energy: -79.028 where: short stacking energy: -60.567 Base-Backbone interact. energy: 0.962 local terms energy: -139.144779 where: bonds (distance) C4'-P energy: -46.246 bonds (distance) P-C4' energy: -42.033 flat angles C4'-P-C4' energy: -31.016 flat angles P-C4'-P energy: -19.158 tors. eta vs tors. theta energy: -0.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -918.209267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.209267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.209267 (E_RNA) where: Base-Base interactions energy: -643.304 where: short stacking energy: -263.139 Base-Backbone interact. energy: -0.976 local terms energy: -273.928878 where: bonds (distance) C4'-P energy: -42.749 bonds (distance) P-C4' energy: -56.998 flat angles C4'-P-C4' energy: -56.657 flat angles P-C4'-P energy: -36.854 tors. eta vs tors. theta energy: -80.672 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: 2, replica: 9 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -853.156289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.156289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.156289 (E_RNA) where: Base-Base interactions energy: -579.899 where: short stacking energy: -259.040 Base-Backbone interact. energy: -2.164 local terms energy: -271.093138 where: bonds (distance) C4'-P energy: -47.500 bonds (distance) P-C4' energy: -47.305 flat angles C4'-P-C4' energy: -60.838 flat angles P-C4'-P energy: -33.822 tors. eta vs tors. theta energy: -81.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -837.887065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.887065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.887065 (E_RNA) where: Base-Base interactions energy: -578.744 where: short stacking energy: -252.191 Base-Backbone interact. energy: -1.296 local terms energy: -257.847743 where: bonds (distance) C4'-P energy: -52.599 bonds (distance) P-C4' energy: -45.981 flat angles C4'-P-C4' energy: -52.173 flat angles P-C4'-P energy: -33.536 tors. eta vs tors. theta energy: -73.558 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: 5 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -738.859846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.859846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.859846 (E_RNA) where: Base-Base interactions energy: -486.753 where: short stacking energy: -217.198 Base-Backbone interact. energy: -1.837 local terms energy: -250.270393 where: bonds (distance) C4'-P energy: -44.698 bonds (distance) P-C4' energy: -53.304 flat angles C4'-P-C4' energy: -56.899 flat angles P-C4'-P energy: -36.242 tors. eta vs tors. theta energy: -59.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -643.311628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.311628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.311628 (E_RNA) where: Base-Base interactions energy: -428.628 where: short stacking energy: -203.538 Base-Backbone interact. energy: -0.675 local terms energy: -214.008658 where: bonds (distance) C4'-P energy: -34.040 bonds (distance) P-C4' energy: -48.032 flat angles C4'-P-C4' energy: -50.393 flat angles P-C4'-P energy: -33.630 tors. eta vs tors. theta energy: -47.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -635.921980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.921980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.921980 (E_RNA) where: Base-Base interactions energy: -423.035 where: short stacking energy: -190.467 Base-Backbone interact. energy: 0.597 local terms energy: -213.484734 where: bonds (distance) C4'-P energy: -42.579 bonds (distance) P-C4' energy: -39.934 flat angles C4'-P-C4' energy: -51.451 flat angles P-C4'-P energy: -34.108 tors. eta vs tors. theta energy: -45.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -576.317805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.317805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.317805 (E_RNA) where: Base-Base interactions energy: -370.569 where: short stacking energy: -167.670 Base-Backbone interact. energy: -0.965 local terms energy: -204.783838 where: bonds (distance) C4'-P energy: -40.174 bonds (distance) P-C4' energy: -45.261 flat angles C4'-P-C4' energy: -38.939 flat angles P-C4'-P energy: -36.627 tors. eta vs tors. theta energy: -43.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -535.781285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.781285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.781285 (E_RNA) where: Base-Base interactions energy: -318.275 where: short stacking energy: -138.366 Base-Backbone interact. energy: -0.610 local terms energy: -216.896346 where: bonds (distance) C4'-P energy: -46.864 bonds (distance) P-C4' energy: -49.025 flat angles C4'-P-C4' energy: -50.534 flat angles P-C4'-P energy: -40.298 tors. eta vs tors. theta energy: -30.175 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: 7 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -240.302045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.302045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.302045 (E_RNA) where: Base-Base interactions energy: -79.492 where: short stacking energy: -70.309 Base-Backbone interact. energy: 8.917 local terms energy: -169.726949 where: bonds (distance) C4'-P energy: -43.545 bonds (distance) P-C4' energy: -50.949 flat angles C4'-P-C4' energy: -40.726 flat angles P-C4'-P energy: -34.250 tors. eta vs tors. theta energy: -0.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -243.222333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.222333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.222333 (E_RNA) where: Base-Base interactions energy: -97.779 where: short stacking energy: -71.985 Base-Backbone interact. energy: -0.252 local terms energy: -145.191609 where: bonds (distance) C4'-P energy: -44.777 bonds (distance) P-C4' energy: -49.601 flat angles C4'-P-C4' energy: -43.033 flat angles P-C4'-P energy: -6.151 tors. eta vs tors. theta energy: -1.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -902.704324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.704324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.704324 (E_RNA) where: Base-Base interactions energy: -635.648 where: short stacking energy: -259.596 Base-Backbone interact. energy: -1.779 local terms energy: -265.277280 where: bonds (distance) C4'-P energy: -53.752 bonds (distance) P-C4' energy: -54.352 flat angles C4'-P-C4' energy: -54.625 flat angles P-C4'-P energy: -27.499 tors. eta vs tors. theta energy: -75.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -865.518620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.518620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.518620 (E_RNA) where: Base-Base interactions energy: -587.893 where: short stacking energy: -257.530 Base-Backbone interact. energy: -0.046 local terms energy: -277.579187 where: bonds (distance) C4'-P energy: -54.209 bonds (distance) P-C4' energy: -53.016 flat angles C4'-P-C4' energy: -61.215 flat angles P-C4'-P energy: -41.212 tors. eta vs tors. theta energy: -67.926 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: 9 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -831.798133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.798133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.798133 (E_RNA) where: Base-Base interactions energy: -577.469 where: short stacking energy: -274.219 Base-Backbone interact. energy: -0.451 local terms energy: -253.878052 where: bonds (distance) C4'-P energy: -34.040 bonds (distance) P-C4' energy: -46.194 flat angles C4'-P-C4' energy: -53.245 flat angles P-C4'-P energy: -40.073 tors. eta vs tors. theta energy: -80.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -724.731337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.731337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.731337 (E_RNA) where: Base-Base interactions energy: -475.969 where: short stacking energy: -215.172 Base-Backbone interact. energy: -0.309 local terms energy: -248.453448 where: bonds (distance) C4'-P energy: -53.068 bonds (distance) P-C4' energy: -48.097 flat angles C4'-P-C4' energy: -52.981 flat angles P-C4'-P energy: -36.468 tors. eta vs tors. theta energy: -57.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -664.624973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.624973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.624973 (E_RNA) where: Base-Base interactions energy: -438.918 where: short stacking energy: -189.786 Base-Backbone interact. energy: -1.187 local terms energy: -224.520079 where: bonds (distance) C4'-P energy: -47.261 bonds (distance) P-C4' energy: -49.797 flat angles C4'-P-C4' energy: -52.243 flat angles P-C4'-P energy: -26.839 tors. eta vs tors. theta energy: -48.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -648.219758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.219758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.219758 (E_RNA) where: Base-Base interactions energy: -424.385 where: short stacking energy: -215.863 Base-Backbone interact. energy: 0.890 local terms energy: -224.725377 where: bonds (distance) C4'-P energy: -31.947 bonds (distance) P-C4' energy: -45.580 flat angles C4'-P-C4' energy: -51.363 flat angles P-C4'-P energy: -35.552 tors. eta vs tors. theta energy: -60.284 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: 6 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -576.852921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.852921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.852921 (E_RNA) where: Base-Base interactions energy: -379.570 where: short stacking energy: -173.311 Base-Backbone interact. energy: -0.195 local terms energy: -197.088228 where: bonds (distance) C4'-P energy: -40.634 bonds (distance) P-C4' energy: -39.766 flat angles C4'-P-C4' energy: -45.791 flat angles P-C4'-P energy: -28.933 tors. eta vs tors. theta energy: -41.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -513.329157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.329157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.329157 (E_RNA) where: Base-Base interactions energy: -311.097 where: short stacking energy: -137.747 Base-Backbone interact. energy: 2.255 local terms energy: -204.487852 where: bonds (distance) C4'-P energy: -46.195 bonds (distance) P-C4' energy: -43.139 flat angles C4'-P-C4' energy: -45.379 flat angles P-C4'-P energy: -37.097 tors. eta vs tors. theta energy: -32.677 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: 7 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -232.300046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.300046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.300046 (E_RNA) where: Base-Base interactions energy: -62.899 where: short stacking energy: -61.238 Base-Backbone interact. energy: 0.358 local terms energy: -169.758872 where: bonds (distance) C4'-P energy: -51.864 bonds (distance) P-C4' energy: -44.661 flat angles C4'-P-C4' energy: -41.706 flat angles P-C4'-P energy: -30.251 tors. eta vs tors. theta energy: -1.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -234.025091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.025091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.025091 (E_RNA) where: Base-Base interactions energy: -93.917 where: short stacking energy: -69.401 Base-Backbone interact. energy: -0.605 local terms energy: -139.503163 where: bonds (distance) C4'-P energy: -37.109 bonds (distance) P-C4' energy: -38.913 flat angles C4'-P-C4' energy: -37.831 flat angles P-C4'-P energy: -16.809 tors. eta vs tors. theta energy: -8.841 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: 3 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -904.345788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.345788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.345788 (E_RNA) where: Base-Base interactions energy: -620.784 where: short stacking energy: -267.371 Base-Backbone interact. energy: 1.071 local terms energy: -284.632519 where: bonds (distance) C4'-P energy: -50.415 bonds (distance) P-C4' energy: -54.502 flat angles C4'-P-C4' energy: -62.690 flat angles P-C4'-P energy: -37.971 tors. eta vs tors. theta energy: -79.054 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: 2, replica: 8 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -876.205391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.205391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.205391 (E_RNA) where: Base-Base interactions energy: -595.391 where: short stacking energy: -260.914 Base-Backbone interact. energy: -0.978 local terms energy: -279.836373 where: bonds (distance) C4'-P energy: -56.359 bonds (distance) P-C4' energy: -43.677 flat angles C4'-P-C4' energy: -62.919 flat angles P-C4'-P energy: -41.928 tors. eta vs tors. theta energy: -74.953 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: 9 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -825.783891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.783891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.783891 (E_RNA) where: Base-Base interactions energy: -551.256 where: short stacking energy: -252.647 Base-Backbone interact. energy: -0.644 local terms energy: -273.884280 where: bonds (distance) C4'-P energy: -49.525 bonds (distance) P-C4' energy: -50.952 flat angles C4'-P-C4' energy: -56.518 flat angles P-C4'-P energy: -42.644 tors. eta vs tors. theta energy: -74.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -727.718613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.718613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.718613 (E_RNA) where: Base-Base interactions energy: -469.277 where: short stacking energy: -207.349 Base-Backbone interact. energy: -2.912 local terms energy: -255.529225 where: bonds (distance) C4'-P energy: -59.080 bonds (distance) P-C4' energy: -46.137 flat angles C4'-P-C4' energy: -49.225 flat angles P-C4'-P energy: -38.219 tors. eta vs tors. theta energy: -62.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -615.897975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.897975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.897975 (E_RNA) where: Base-Base interactions energy: -411.370 where: short stacking energy: -181.849 Base-Backbone interact. energy: 0.351 local terms energy: -204.878608 where: bonds (distance) C4'-P energy: -47.281 bonds (distance) P-C4' energy: -51.259 flat angles C4'-P-C4' energy: -42.028 flat angles P-C4'-P energy: -32.528 tors. eta vs tors. theta energy: -31.782 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: 2 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -605.179115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.179115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.179115 (E_RNA) where: Base-Base interactions energy: -385.122 where: short stacking energy: -181.015 Base-Backbone interact. energy: -1.655 local terms energy: -218.401788 where: bonds (distance) C4'-P energy: -37.450 bonds (distance) P-C4' energy: -53.261 flat angles C4'-P-C4' energy: -49.684 flat angles P-C4'-P energy: -33.410 tors. eta vs tors. theta energy: -44.596 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: 7, replica: 6 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -567.165933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.165933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.165933 (E_RNA) where: Base-Base interactions energy: -374.029 where: short stacking energy: -171.150 Base-Backbone interact. energy: -0.352 local terms energy: -192.785027 where: bonds (distance) C4'-P energy: -42.836 bonds (distance) P-C4' energy: -40.988 flat angles C4'-P-C4' energy: -38.132 flat angles P-C4'-P energy: -32.384 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: 8, replica: 1 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -543.209232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.209232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.209232 (E_RNA) where: Base-Base interactions energy: -328.500 where: short stacking energy: -133.266 Base-Backbone interact. energy: -0.165 local terms energy: -214.544510 where: bonds (distance) C4'-P energy: -53.985 bonds (distance) P-C4' energy: -48.299 flat angles C4'-P-C4' energy: -41.017 flat angles P-C4'-P energy: -38.607 tors. eta vs tors. theta energy: -32.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -231.641988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.641988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.641988 (E_RNA) where: Base-Base interactions energy: -80.852 where: short stacking energy: -78.089 Base-Backbone interact. energy: 2.718 local terms energy: -153.507753 where: bonds (distance) C4'-P energy: -35.412 bonds (distance) P-C4' energy: -51.157 flat angles C4'-P-C4' energy: -48.628 flat angles P-C4'-P energy: -16.416 tors. eta vs tors. theta energy: -1.895 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: 7 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -300.517556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.517556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.517556 (E_RNA) where: Base-Base interactions energy: -137.047 where: short stacking energy: -77.887 Base-Backbone interact. energy: 0.190 local terms energy: -163.660459 where: bonds (distance) C4'-P energy: -48.155 bonds (distance) P-C4' energy: -49.179 flat angles C4'-P-C4' energy: -39.093 flat angles P-C4'-P energy: -13.207 tors. eta vs tors. theta energy: -14.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -920.363679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.363679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.363679 (E_RNA) where: Base-Base interactions energy: -636.693 where: short stacking energy: -256.745 Base-Backbone interact. energy: -0.665 local terms energy: -283.005304 where: bonds (distance) C4'-P energy: -46.209 bonds (distance) P-C4' energy: -55.603 flat angles C4'-P-C4' energy: -67.023 flat angles P-C4'-P energy: -37.605 tors. eta vs tors. theta energy: -76.564 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: 9 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -842.877308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.877308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.877308 (E_RNA) where: Base-Base interactions energy: -570.633 where: short stacking energy: -253.294 Base-Backbone interact. energy: -0.401 local terms energy: -271.842391 where: bonds (distance) C4'-P energy: -48.861 bonds (distance) P-C4' energy: -52.268 flat angles C4'-P-C4' energy: -57.289 flat angles P-C4'-P energy: -41.588 tors. eta vs tors. theta energy: -71.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -837.488471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.488471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.488471 (E_RNA) where: Base-Base interactions energy: -579.765 where: short stacking energy: -251.818 Base-Backbone interact. energy: -0.356 local terms energy: -257.367236 where: bonds (distance) C4'-P energy: -44.301 bonds (distance) P-C4' energy: -45.679 flat angles C4'-P-C4' energy: -57.323 flat angles P-C4'-P energy: -38.345 tors. eta vs tors. theta energy: -71.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -750.805008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.805008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.805008 (E_RNA) where: Base-Base interactions energy: -503.222 where: short stacking energy: -222.226 Base-Backbone interact. energy: -1.516 local terms energy: -246.067527 where: bonds (distance) C4'-P energy: -48.037 bonds (distance) P-C4' energy: -48.665 flat angles C4'-P-C4' energy: -51.022 flat angles P-C4'-P energy: -33.053 tors. eta vs tors. theta energy: -65.291 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: 10 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -629.139072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.139072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.139072 (E_RNA) where: Base-Base interactions energy: -414.894 where: short stacking energy: -174.554 Base-Backbone interact. energy: 1.796 local terms energy: -216.041118 where: bonds (distance) C4'-P energy: -49.241 bonds (distance) P-C4' energy: -45.848 flat angles C4'-P-C4' energy: -45.974 flat angles P-C4'-P energy: -30.931 tors. eta vs tors. theta energy: -44.047 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: 2 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -580.918224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.918224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.918224 (E_RNA) where: Base-Base interactions energy: -362.418 where: short stacking energy: -159.264 Base-Backbone interact. energy: 0.412 local terms energy: -218.911620 where: bonds (distance) C4'-P energy: -46.455 bonds (distance) P-C4' energy: -37.562 flat angles C4'-P-C4' energy: -51.411 flat angles P-C4'-P energy: -39.051 tors. eta vs tors. theta energy: -44.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -565.452040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.452040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.452040 (E_RNA) where: Base-Base interactions energy: -366.770 where: short stacking energy: -154.995 Base-Backbone interact. energy: -0.187 local terms energy: -198.495856 where: bonds (distance) C4'-P energy: -42.899 bonds (distance) P-C4' energy: -48.454 flat angles C4'-P-C4' energy: -44.928 flat angles P-C4'-P energy: -25.015 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: 8, replica: 1 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -525.387033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.387033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.387033 (E_RNA) where: Base-Base interactions energy: -321.175 where: short stacking energy: -155.012 Base-Backbone interact. energy: -2.074 local terms energy: -202.137989 where: bonds (distance) C4'-P energy: -43.092 bonds (distance) P-C4' energy: -47.064 flat angles C4'-P-C4' energy: -46.754 flat angles P-C4'-P energy: -27.710 tors. eta vs tors. theta energy: -37.518 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: 9, replica: 4 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -253.217192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.217192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.217192 (E_RNA) where: Base-Base interactions energy: -87.081 where: short stacking energy: -84.403 Base-Backbone interact. energy: -0.951 local terms energy: -165.185426 where: bonds (distance) C4'-P energy: -43.407 bonds (distance) P-C4' energy: -50.647 flat angles C4'-P-C4' energy: -43.003 flat angles P-C4'-P energy: -23.576 tors. eta vs tors. theta energy: -4.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -326.161837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.161837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.161837 (E_RNA) where: Base-Base interactions energy: -155.209 where: short stacking energy: -86.039 Base-Backbone interact. energy: -1.715 local terms energy: -169.237525 where: bonds (distance) C4'-P energy: -48.339 bonds (distance) P-C4' energy: -40.323 flat angles C4'-P-C4' energy: -45.693 flat angles P-C4'-P energy: -23.505 tors. eta vs tors. theta energy: -11.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -915.826301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.826301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.826301 (E_RNA) where: Base-Base interactions energy: -642.523 where: short stacking energy: -270.636 Base-Backbone interact. energy: -1.087 local terms energy: -272.216879 where: bonds (distance) C4'-P energy: -50.012 bonds (distance) P-C4' energy: -49.302 flat angles C4'-P-C4' energy: -62.199 flat angles P-C4'-P energy: -36.383 tors. eta vs tors. theta energy: -74.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -853.459705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.459705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.459705 (E_RNA) where: Base-Base interactions energy: -574.323 where: short stacking energy: -270.744 Base-Backbone interact. energy: -0.099 local terms energy: -279.038350 where: bonds (distance) C4'-P energy: -53.616 bonds (distance) P-C4' energy: -50.203 flat angles C4'-P-C4' energy: -55.976 flat angles P-C4'-P energy: -41.182 tors. eta vs tors. theta energy: -78.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -857.732880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.732880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.732880 (E_RNA) where: Base-Base interactions energy: -605.869 where: short stacking energy: -269.940 Base-Backbone interact. energy: -0.993 local terms energy: -250.870805 where: bonds (distance) C4'-P energy: -40.651 bonds (distance) P-C4' energy: -41.722 flat angles C4'-P-C4' energy: -54.954 flat angles P-C4'-P energy: -38.102 tors. eta vs tors. theta energy: -75.442 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: 4, replica: 5 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -768.798739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.798739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.798739 (E_RNA) where: Base-Base interactions energy: -511.019 where: short stacking energy: -219.932 Base-Backbone interact. energy: -0.142 local terms energy: -257.636878 where: bonds (distance) C4'-P energy: -44.224 bonds (distance) P-C4' energy: -53.937 flat angles C4'-P-C4' energy: -57.582 flat angles P-C4'-P energy: -31.622 tors. eta vs tors. theta energy: -70.272 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: 5, replica: 10 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -631.758047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.758047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.758047 (E_RNA) where: Base-Base interactions energy: -404.975 where: short stacking energy: -193.292 Base-Backbone interact. energy: 0.612 local terms energy: -227.395171 where: bonds (distance) C4'-P energy: -40.306 bonds (distance) P-C4' energy: -49.786 flat angles C4'-P-C4' energy: -48.599 flat angles P-C4'-P energy: -31.828 tors. eta vs tors. theta energy: -56.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -578.857502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.857502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.857502 (E_RNA) where: Base-Base interactions energy: -374.578 where: short stacking energy: -160.131 Base-Backbone interact. energy: -0.995 local terms energy: -203.285384 where: bonds (distance) C4'-P energy: -40.275 bonds (distance) P-C4' energy: -52.494 flat angles C4'-P-C4' energy: -52.153 flat angles P-C4'-P energy: -30.683 tors. eta vs tors. theta energy: -27.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -601.596820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.596820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.596820 (E_RNA) where: Base-Base interactions energy: -401.884 where: short stacking energy: -176.918 Base-Backbone interact. energy: 4.433 local terms energy: -204.146027 where: bonds (distance) C4'-P energy: -41.373 bonds (distance) P-C4' energy: -51.701 flat angles C4'-P-C4' energy: -48.978 flat angles P-C4'-P energy: -24.500 tors. eta vs tors. theta energy: -37.595 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: 1 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -508.703309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.703309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.703309 (E_RNA) where: Base-Base interactions energy: -307.105 where: short stacking energy: -142.786 Base-Backbone interact. energy: -1.124 local terms energy: -200.474594 where: bonds (distance) C4'-P energy: -46.195 bonds (distance) P-C4' energy: -48.316 flat angles C4'-P-C4' energy: -47.823 flat angles P-C4'-P energy: -18.862 tors. eta vs tors. theta energy: -39.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -309.660613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.660613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.660613 (E_RNA) where: Base-Base interactions energy: -141.634 where: short stacking energy: -94.044 Base-Backbone interact. energy: -0.816 local terms energy: -167.211234 where: bonds (distance) C4'-P energy: -50.986 bonds (distance) P-C4' energy: -43.836 flat angles C4'-P-C4' energy: -39.662 flat angles P-C4'-P energy: -22.360 tors. eta vs tors. theta energy: -10.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -256.206745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.206745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.206745 (E_RNA) where: Base-Base interactions energy: -107.334 where: short stacking energy: -97.811 Base-Backbone interact. energy: 0.897 local terms energy: -149.770088 where: bonds (distance) C4'-P energy: -32.943 bonds (distance) P-C4' energy: -47.135 flat angles C4'-P-C4' energy: -34.725 flat angles P-C4'-P energy: -21.919 tors. eta vs tors. theta energy: -13.048 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: 3 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -901.294210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.294210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.294210 (E_RNA) where: Base-Base interactions energy: -632.106 where: short stacking energy: -260.107 Base-Backbone interact. energy: -0.765 local terms energy: -268.423225 where: bonds (distance) C4'-P energy: -45.749 bonds (distance) P-C4' energy: -55.905 flat angles C4'-P-C4' energy: -53.770 flat angles P-C4'-P energy: -34.358 tors. eta vs tors. theta energy: -78.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -833.689586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.689586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.689586 (E_RNA) where: Base-Base interactions energy: -563.838 where: short stacking energy: -248.109 Base-Backbone interact. energy: 1.113 local terms energy: -270.964859 where: bonds (distance) C4'-P energy: -52.442 bonds (distance) P-C4' energy: -57.674 flat angles C4'-P-C4' energy: -50.669 flat angles P-C4'-P energy: -41.985 tors. eta vs tors. theta energy: -68.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -853.660777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.660777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.660777 (E_RNA) where: Base-Base interactions energy: -583.822 where: short stacking energy: -245.597 Base-Backbone interact. energy: -0.677 local terms energy: -269.161225 where: bonds (distance) C4'-P energy: -46.444 bonds (distance) P-C4' energy: -51.483 flat angles C4'-P-C4' energy: -58.655 flat angles P-C4'-P energy: -43.382 tors. eta vs tors. theta energy: -69.196 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: 5 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -790.255290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.255290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.255290 (E_RNA) where: Base-Base interactions energy: -554.361 where: short stacking energy: -231.807 Base-Backbone interact. energy: 5.029 local terms energy: -240.923269 where: bonds (distance) C4'-P energy: -46.729 bonds (distance) P-C4' energy: -57.685 flat angles C4'-P-C4' energy: -47.342 flat angles P-C4'-P energy: -25.574 tors. eta vs tors. theta energy: -63.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -658.670133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.670133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.670133 (E_RNA) where: Base-Base interactions energy: -432.713 where: short stacking energy: -208.234 Base-Backbone interact. energy: -1.283 local terms energy: -224.674383 where: bonds (distance) C4'-P energy: -52.954 bonds (distance) P-C4' energy: -47.731 flat angles C4'-P-C4' energy: -45.642 flat angles P-C4'-P energy: -24.403 tors. eta vs tors. theta energy: -53.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -574.383949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.383949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.383949 (E_RNA) where: Base-Base interactions energy: -357.998 where: short stacking energy: -152.856 Base-Backbone interact. energy: -0.439 local terms energy: -215.946934 where: bonds (distance) C4'-P energy: -43.445 bonds (distance) P-C4' energy: -41.749 flat angles C4'-P-C4' energy: -51.445 flat angles P-C4'-P energy: -37.589 tors. eta vs tors. theta energy: -41.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -577.166590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.166590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.166590 (E_RNA) where: Base-Base interactions energy: -356.373 where: short stacking energy: -175.611 Base-Backbone interact. energy: -0.282 local terms energy: -220.512363 where: bonds (distance) C4'-P energy: -43.182 bonds (distance) P-C4' energy: -51.817 flat angles C4'-P-C4' energy: -48.076 flat angles P-C4'-P energy: -28.060 tors. eta vs tors. theta energy: -49.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -516.958379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.958379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.958379 (E_RNA) where: Base-Base interactions energy: -328.628 where: short stacking energy: -157.197 Base-Backbone interact. energy: 0.012 local terms energy: -188.341632 where: bonds (distance) C4'-P energy: -33.254 bonds (distance) P-C4' energy: -47.394 flat angles C4'-P-C4' energy: -47.280 flat angles P-C4'-P energy: -34.623 tors. eta vs tors. theta energy: -25.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -329.444166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.444166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.444166 (E_RNA) where: Base-Base interactions energy: -151.966 where: short stacking energy: -108.674 Base-Backbone interact. energy: -4.134 local terms energy: -173.344669 where: bonds (distance) C4'-P energy: -46.461 bonds (distance) P-C4' energy: -47.683 flat angles C4'-P-C4' energy: -42.100 flat angles P-C4'-P energy: -18.852 tors. eta vs tors. theta energy: -18.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -224.245606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.245606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.245606 (E_RNA) where: Base-Base interactions energy: -73.419 where: short stacking energy: -60.771 Base-Backbone interact. energy: 0.144 local terms energy: -150.971040 where: bonds (distance) C4'-P energy: -31.070 bonds (distance) P-C4' energy: -53.601 flat angles C4'-P-C4' energy: -31.481 flat angles P-C4'-P energy: -31.457 tors. eta vs tors. theta energy: -3.362 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)